Molecule SMILES: O=C1CN2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.65379, 1.83366, 1.29889
Dipole moment mu (Debye): 3.717
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.1424
Electronic spatial extent r2 (Bohr^2): 960.571
Zero-point vibrational energy (Hartree): 0.125541
Internal energy at 0 K (Hartree): -437.87718
Internal energy at 298.15 K (Hartree): -437.87007
Enthalpy at 298.15 K (Hartree): -437.869126
Free energy at 298.15 K (Hartree): -437.90899
Heat capacity at 298.15 K (cal/mol K): 27.606
Atomization energy at 0 K (kcal/mol): -1619.9885295621
Atomization energy at 298.15 K (kcal/mol): -1629.7475495301
Atomization enthalpy at 298.15 K (kcal/mol): -1638.637469533
Atomization free energy at 298.15 K (kcal/mol): -1510.1870047421