Molecule SMILES: CC12COCC=CC1N2
Rotational constants A, B, C (GHz): 2.43216, 1.7535, 1.26754
Dipole moment mu (Debye): 1.2352
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1054.7159
Zero-point vibrational energy (Hartree): 0.172564
Internal energy at 0 K (Hartree): -403.118082
Internal energy at 298.15 K (Hartree): -403.109909
Enthalpy at 298.15 K (Hartree): -403.108965
Free energy at 298.15 K (Hartree): -403.150319
Heat capacity at 298.15 K (cal/mol K): 32.245
Atomization energy at 0 K (kcal/mol): -1907.1473156151
Atomization energy at 298.15 K (kcal/mol): -1919.7941320011
Atomization enthalpy at 298.15 K (kcal/mol): -1931.056036024
Atomization free energy at 298.15 K (kcal/mol): -1771.1278372661