Molecule SMILES: NC(=O)C1C=CC2CC12
Rotational constants A, B, C (GHz): 3.24462, 1.30974, 1.2143
Dipole moment mu (Debye): 3.3904
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1088.725
Zero-point vibrational energy (Hartree): 0.148926
Internal energy at 0 K (Hartree): -401.97793
Internal energy at 298.15 K (Hartree): -401.969707
Enthalpy at 298.15 K (Hartree): -401.968763
Free energy at 298.15 K (Hartree): -402.01132
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1819.543294161
Atomization energy at 298.15 K (kcal/mol): -1830.381629609
Atomization enthalpy at 298.15 K (kcal/mol): -1840.457541622
Atomization free energy at 298.15 K (kcal/mol): -1697.618295461