Molecule SMILES: CC1(O)CC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.60912, 1.5307, 1.2505
Dipole moment mu (Debye): 3.18
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1055.0186
Zero-point vibrational energy (Hartree): 0.146953
Internal energy at 0 K (Hartree): -439.089606
Internal energy at 298.15 K (Hartree): -439.081244
Enthalpy at 298.15 K (Hartree): -439.0803
Free energy at 298.15 K (Hartree): -439.122165
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1752.9451364821
Atomization energy at 298.15 K (kcal/mol): -1763.6956206701
Atomization enthalpy at 298.15 K (kcal/mol): -1773.771532683
Atomization free energy at 298.15 K (kcal/mol): -1630.2426541311