Molecule SMILES: CC12NC1CC(=O)C=C2
Rotational constants A, B, C (GHz): 3.54958, 1.31543, 1.09016
Dipole moment mu (Debye): 4.726
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1128.6771
Zero-point vibrational energy (Hartree): 0.148443
Internal energy at 0 K (Hartree): -401.963963
Internal energy at 298.15 K (Hartree): -401.956023
Enthalpy at 298.15 K (Hartree): -401.955079
Free energy at 298.15 K (Hartree): -401.996356
Heat capacity at 298.15 K (cal/mol K): 30.997
Atomization energy at 0 K (kcal/mol): -1810.778875958
Atomization energy at 298.15 K (kcal/mol): -1821.7947964531
Atomization enthalpy at 298.15 K (kcal/mol): -1831.870708466
Atomization free energy at 298.15 K (kcal/mol): -1688.228250785