Molecule SMILES: NC(=O)C12CC1C=CC2
Rotational constants A, B, C (GHz): 3.20996, 1.41281, 1.12951
Dipole moment mu (Debye): 3.3019
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1092.0286
Zero-point vibrational energy (Hartree): 0.149054
Internal energy at 0 K (Hartree): -401.985738
Internal energy at 298.15 K (Hartree): -401.977733
Enthalpy at 298.15 K (Hartree): -401.976789
Free energy at 298.15 K (Hartree): -402.018225
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1824.4428844331
Atomization energy at 298.15 K (kcal/mol): -1835.418016843
Atomization enthalpy at 298.15 K (kcal/mol): -1845.493928856
Atomization free energy at 298.15 K (kcal/mol): -1701.951245106