Molecule SMILES: CC12NC1(CO)CC=C2
Rotational constants A, B, C (GHz): 2.50502, 1.51086, 1.11407
Dipole moment mu (Debye): 2.1133
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1147.3315
Zero-point vibrational energy (Hartree): 0.171347
Internal energy at 0 K (Hartree): -403.136353
Internal energy at 298.15 K (Hartree): -403.1276
Enthalpy at 298.15 K (Hartree): -403.126656
Free energy at 298.15 K (Hartree): -403.169694
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1918.612532554
Atomization energy at 298.15 K (kcal/mol): -1930.89539372
Atomization enthalpy at 298.15 K (kcal/mol): -1942.157297743
Atomization free energy at 298.15 K (kcal/mol): -1783.285824141