Molecule SMILES: CC1NC11CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.55709, 1.12832, 0.9693
Dipole moment mu (Debye): 4.0649
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1238.9469
Zero-point vibrational energy (Hartree): 0.147862
Internal energy at 0 K (Hartree): -401.965643
Internal energy at 298.15 K (Hartree): -401.957451
Enthalpy at 298.15 K (Hartree): -401.956507
Free energy at 298.15 K (Hartree): -401.998591
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1811.833091078
Atomization energy at 298.15 K (kcal/mol): -1822.6908793051
Atomization enthalpy at 298.15 K (kcal/mol): -1832.766791318
Atomization free energy at 298.15 K (kcal/mol): -1689.6307334