Molecule SMILES: O=C1CN2C3CC2C3O1
Rotational constants A, B, C (GHz): 4.42305, 1.46073, 1.2632
Dipole moment mu (Debye): 3.7651
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 970.4526
Zero-point vibrational energy (Hartree): 0.126356
Internal energy at 0 K (Hartree): -437.850745
Internal energy at 298.15 K (Hartree): -437.844358
Enthalpy at 298.15 K (Hartree): -437.843414
Free energy at 298.15 K (Hartree): -437.881566
Heat capacity at 298.15 K (cal/mol K): 25.918
Atomization energy at 0 K (kcal/mol): -1603.4003291471
Atomization energy at 298.15 K (kcal/mol): -1613.6130381221
Atomization enthalpy at 298.15 K (kcal/mol): -1622.502958125
Atomization free energy at 298.15 K (kcal/mol): -1492.9781979261