Molecule SMILES: CC1C=C(C=O)C2NC12
Rotational constants A, B, C (GHz): 3.5215, 1.18481, 0.97911
Dipole moment mu (Debye): 3.5605
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1218.6812
Zero-point vibrational energy (Hartree): 0.148208
Internal energy at 0 K (Hartree): -401.946949
Internal energy at 298.15 K (Hartree): -401.938851
Enthalpy at 298.15 K (Hartree): -401.937907
Free energy at 298.15 K (Hartree): -401.979677
Heat capacity at 298.15 K (cal/mol K): 30.753
Atomization energy at 0 K (kcal/mol): -1800.1024378321
Atomization energy at 298.15 K (kcal/mol): -1811.0192119051
Atomization enthalpy at 298.15 K (kcal/mol): -1821.095123918
Atomization free energy at 298.15 K (kcal/mol): -1677.762028174