Molecule SMILES: CC1=CCC(O)C2NC12
Rotational constants A, B, C (GHz): 3.19733, 1.30137, 1.02925
Dipole moment mu (Debye): 1.9848
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1201.1112
Zero-point vibrational energy (Hartree): 0.172347
Internal energy at 0 K (Hartree): -403.14078
Internal energy at 298.15 K (Hartree): -403.13231
Enthalpy at 298.15 K (Hartree): -403.131366
Free energy at 298.15 K (Hartree): -403.173544
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1921.3905148971
Atomization energy at 298.15 K (kcal/mol): -1933.8509611101
Atomization enthalpy at 298.15 K (kcal/mol): -1945.112865133
Atomization free energy at 298.15 K (kcal/mol): -1785.7017337911