Molecule SMILES: NC(=O)C1=CC2CC1C2
Rotational constants A, B, C (GHz): 3.68591, 1.21506, 1.0621
Dipole moment mu (Debye): 3.7048
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1160.2454
Zero-point vibrational energy (Hartree): 0.149665
Internal energy at 0 K (Hartree): -401.953757
Internal energy at 298.15 K (Hartree): -401.946014
Enthalpy at 298.15 K (Hartree): -401.94507
Free energy at 298.15 K (Hartree): -401.986301
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1804.374519104
Atomization energy at 298.15 K (kcal/mol): -1815.514058872
Atomization enthalpy at 298.15 K (kcal/mol): -1825.589970885
Atomization free energy at 298.15 K (kcal/mol): -1681.91864779