Molecule SMILES: CC1C=CC2(CO)NC12
Rotational constants A, B, C (GHz): 3.52695, 1.18352, 1.00344
Dipole moment mu (Debye): 1.2259
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1238.1045
Zero-point vibrational energy (Hartree): 0.171226
Internal energy at 0 K (Hartree): -403.126492
Internal energy at 298.15 K (Hartree): -403.11753
Enthalpy at 298.15 K (Hartree): -403.116586
Free energy at 298.15 K (Hartree): -403.160104
Heat capacity at 298.15 K (cal/mol K): 33.945
Atomization energy at 0 K (kcal/mol): -1912.4246663051
Atomization energy at 298.15 K (kcal/mol): -1924.5763780901
Atomization enthalpy at 298.15 K (kcal/mol): -1935.838282113
Atomization free energy at 298.15 K (kcal/mol): -1777.2680128311