Molecule SMILES: CC1C(O)C2NC12CO
Rotational constants A, B, C (GHz): 2.8929, 1.25777, 1.04481
Dipole moment mu (Debye): 2.2095
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1198.9126
Zero-point vibrational energy (Hartree): 0.170486
Internal energy at 0 K (Hartree): -440.235608
Internal energy at 298.15 K (Hartree): -440.226312
Enthalpy at 298.15 K (Hartree): -440.225368
Free energy at 298.15 K (Hartree): -440.269568
Heat capacity at 298.15 K (cal/mol K): 35.102
Atomization energy at 0 K (kcal/mol): -1844.2200855861
Atomization energy at 298.15 K (kcal/mol): -1856.161581856
Atomization enthalpy at 298.15 K (kcal/mol): -1867.423485879
Atomization free energy at 298.15 K (kcal/mol): -1709.025781572