Molecule SMILES: CC1(O)C=CCC2NC12
Rotational constants A, B, C (GHz): 2.50425, 1.60604, 1.30901
Dipole moment mu (Debye): 2.0612
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1067.0423
Zero-point vibrational energy (Hartree): 0.171937
Internal energy at 0 K (Hartree): -403.139916
Internal energy at 298.15 K (Hartree): -403.131551
Enthalpy at 298.15 K (Hartree): -403.130606
Free energy at 298.15 K (Hartree): -403.172316
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1920.8483471211
Atomization energy at 298.15 K (kcal/mol): -1933.374681779
Atomization enthalpy at 298.15 K (kcal/mol): -1944.635958293
Atomization free energy at 298.15 K (kcal/mol): -1784.9311527391