Molecule SMILES: O=CC1=C2CCN2CC1
Rotational constants A, B, C (GHz): 3.28818, 1.26446, 0.94964
Dipole moment mu (Debye): 5.3235
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1215.0785
Zero-point vibrational energy (Hartree): 0.149331
Internal energy at 0 K (Hartree): -401.950399
Internal energy at 298.15 K (Hartree): -401.942577
Enthalpy at 298.15 K (Hartree): -401.941633
Free energy at 298.15 K (Hartree): -401.982966
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1802.2673438821
Atomization energy at 298.15 K (kcal/mol): -1813.3573104391
Atomization enthalpy at 298.15 K (kcal/mol): -1823.433222452
Atomization free energy at 298.15 K (kcal/mol): -1679.825905275