Molecule SMILES: OC12CC1NC(=O)C2
Rotational constants A, B, C (GHz): 4.36075, 1.71894, 1.44555
Dipole moment mu (Debye): 3.4726
Isotropic polarizability alpha (Bohr^3): 61.08
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 853.7791
Zero-point vibrational energy (Hartree): 0.119644
Internal energy at 0 K (Hartree): -399.823936
Internal energy at 298.15 K (Hartree): -399.817022
Enthalpy at 298.15 K (Hartree): -399.816078
Free energy at 298.15 K (Hartree): -399.854775
Heat capacity at 298.15 K (cal/mol K): 27.178
Atomization energy at 0 K (kcal/mol): -1490.425491314
Atomization energy at 298.15 K (kcal/mol): -1499.4183227931
Atomization enthalpy at 298.15 K (kcal/mol): -1507.7158743
Atomization free energy at 298.15 K (kcal/mol): -1389.1417736601