Molecule SMILES: CC1C2C3C1C(=O)CN23
Rotational constants A, B, C (GHz): 2.78705, 1.70063, 1.26925
Dipole moment mu (Debye): 2.578
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1017.8661
Zero-point vibrational energy (Hartree): 0.148887
Internal energy at 0 K (Hartree): -401.930987
Internal energy at 298.15 K (Hartree): -401.923718
Enthalpy at 298.15 K (Hartree): -401.922774
Free energy at 298.15 K (Hartree): -401.962543
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1790.0861391741
Atomization energy at 298.15 K (kcal/mol): -1801.5231182081
Atomization enthalpy at 298.15 K (kcal/mol): -1811.599030221
Atomization free energy at 298.15 K (kcal/mol): -1667.0102889681