Molecule SMILES: O=C1C2CCN2C11CC1
Rotational constants A, B, C (GHz): 2.57906, 1.74338, 1.24963
Dipole moment mu (Debye): 2.1397
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1034.9701
Zero-point vibrational energy (Hartree): 0.147938
Internal energy at 0 K (Hartree): -401.906284
Internal energy at 298.15 K (Hartree): -401.898545
Enthalpy at 298.15 K (Hartree): -401.897601
Free energy at 298.15 K (Hartree): -401.938725
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1774.5847843471
Atomization energy at 298.15 K (kcal/mol): -1785.726834151
Atomization enthalpy at 298.15 K (kcal/mol): -1795.802746164
Atomization free energy at 298.15 K (kcal/mol): -1652.0642796061