Molecule SMILES: CC1CC2NC(=O)C=C12
Rotational constants A, B, C (GHz): 3.80608, 1.20507, 0.997
Dipole moment mu (Debye): 4.6082
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1195.2101
Zero-point vibrational energy (Hartree): 0.149201
Internal energy at 0 K (Hartree): -401.974553
Internal energy at 298.15 K (Hartree): -401.9668
Enthalpy at 298.15 K (Hartree): -401.965856
Free energy at 298.15 K (Hartree): -402.006694
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1817.4241962681
Atomization energy at 298.15 K (kcal/mol): -1828.557460946
Atomization enthalpy at 298.15 K (kcal/mol): -1838.633372959
Atomization free energy at 298.15 K (kcal/mol): -1694.715438827