Molecule SMILES: CC1CC2C3N2C1C3=O
Rotational constants A, B, C (GHz): 2.37533, 1.99786, 1.36846
Dipole moment mu (Debye): 2.8969
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 977.6492
Zero-point vibrational energy (Hartree): 0.14924
Internal energy at 0 K (Hartree): -401.942521
Internal energy at 298.15 K (Hartree): -401.935188
Enthalpy at 298.15 K (Hartree): -401.934243
Free energy at 298.15 K (Hartree): -401.974222
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1797.32382798
Atomization energy at 298.15 K (kcal/mol): -1808.720646438
Atomization enthalpy at 298.15 K (kcal/mol): -1818.795930942
Atomization free energy at 298.15 K (kcal/mol): -1674.3389665791