Molecule SMILES: CC1=CC2CC(=O)N2C1
Rotational constants A, B, C (GHz): 3.29682, 1.33277, 1.10696
Dipole moment mu (Debye): 3.6951
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1135.1335
Zero-point vibrational energy (Hartree): 0.148876
Internal energy at 0 K (Hartree): -401.983925
Internal energy at 298.15 K (Hartree): -401.976149
Enthalpy at 298.15 K (Hartree): -401.975204
Free energy at 298.15 K (Hartree): -402.016254
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1823.3052106161
Atomization energy at 298.15 K (kcal/mol): -1834.4240425871
Atomization enthalpy at 298.15 K (kcal/mol): -1844.499327091
Atomization free energy at 298.15 K (kcal/mol): -1700.7144248671