Molecule SMILES: O=C1CN2CC2CCO1
Rotational constants A, B, C (GHz): 2.72461, 1.57199, 1.08447
Dipole moment mu (Debye): 5.0403
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1097.0388
Zero-point vibrational energy (Hartree): 0.149327
Internal energy at 0 K (Hartree): -439.080457
Internal energy at 298.15 K (Hartree): -439.072713
Enthalpy at 298.15 K (Hartree): -439.071769
Free energy at 298.15 K (Hartree): -439.113182
Heat capacity at 298.15 K (cal/mol K): 29.525
Atomization energy at 0 K (kcal/mol): -1747.2040566411
Atomization energy at 298.15 K (kcal/mol): -1758.342341391
Atomization enthalpy at 298.15 K (kcal/mol): -1768.418253404
Atomization free energy at 298.15 K (kcal/mol): -1624.605740784