Molecule SMILES: O=CC1(C=O)C2CCN12
Rotational constants A, B, C (GHz): 2.83399, 1.49539, 1.14336
Dipole moment mu (Debye): 2.95
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1059.877
Zero-point vibrational energy (Hartree): 0.122726
Internal energy at 0 K (Hartree): -437.847163
Internal energy at 298.15 K (Hartree): -437.83906
Enthalpy at 298.15 K (Hartree): -437.838116
Free energy at 298.15 K (Hartree): -437.879991
Heat capacity at 298.15 K (cal/mol K): 29.731
Atomization energy at 0 K (kcal/mol): -1601.1525919091
Atomization energy at 298.15 K (kcal/mol): -1610.28849544
Atomization enthalpy at 298.15 K (kcal/mol): -1619.178415443
Atomization free energy at 298.15 K (kcal/mol): -1491.9898712511