Molecule SMILES: O=C1CCC11C2CN1C2
Rotational constants A, B, C (GHz): 3.0509, 1.65426, 1.2419
Dipole moment mu (Debye): 3.0516
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1020.6117
Zero-point vibrational energy (Hartree): 0.148246
Internal energy at 0 K (Hartree): -401.871191
Internal energy at 298.15 K (Hartree): -401.863788
Enthalpy at 298.15 K (Hartree): -401.862844
Free energy at 298.15 K (Hartree): -401.903488
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1752.5636110101
Atomization energy at 298.15 K (kcal/mol): -1763.916503838
Atomization enthalpy at 298.15 K (kcal/mol): -1773.992415851
Atomization free energy at 298.15 K (kcal/mol): -1629.952744973