Molecule SMILES: CC12C3NC3C1CC2=O
Rotational constants A, B, C (GHz): 2.42269, 1.7809, 1.49607
Dipole moment mu (Debye): 4.0208
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 972.3402
Zero-point vibrational energy (Hartree): 0.147182
Internal energy at 0 K (Hartree): -401.9005
Internal energy at 298.15 K (Hartree): -401.892658
Enthalpy at 298.15 K (Hartree): -401.891714
Free energy at 298.15 K (Hartree): -401.93258
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1770.9552722911
Atomization energy at 298.15 K (kcal/mol): -1782.032688668
Atomization enthalpy at 298.15 K (kcal/mol): -1792.108600681
Atomization free energy at 298.15 K (kcal/mol): -1648.208236801