Molecule SMILES: CC12CC1C(=O)NC=C2
Rotational constants A, B, C (GHz): 2.78758, 1.55059, 1.17289
Dipole moment mu (Debye): 3.2079
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1079.135
Zero-point vibrational energy (Hartree): 0.149362
Internal energy at 0 K (Hartree): -401.995801
Internal energy at 298.15 K (Hartree): -401.987937
Enthalpy at 298.15 K (Hartree): -401.986993
Free energy at 298.15 K (Hartree): -402.02783
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1830.7575075
Atomization energy at 298.15 K (kcal/mol): -1841.821118679
Atomization enthalpy at 298.15 K (kcal/mol): -1851.897030692
Atomization free energy at 298.15 K (kcal/mol): -1707.9784690511