Molecule SMILES: CNC(=O)C1CC(C)C1
Rotational constants A, B, C (GHz): 4.75374, 0.76857, 0.74503
Dipole moment mu (Debye): 3.3121
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1649.9166
Zero-point vibrational energy (Hartree): 0.193813
Internal energy at 0 K (Hartree): -404.38134
Internal energy at 298.15 K (Hartree): -404.371089
Enthalpy at 298.15 K (Hartree): -404.370144
Free energy at 298.15 K (Hartree): -404.417905
Heat capacity at 298.15 K (cal/mol K): 36.704
Atomization energy at 0 K (kcal/mol): -2072.001460023
Atomization energy at 298.15 K (kcal/mol): -2085.121418195
Atomization enthalpy at 298.15 K (kcal/mol): -2097.568686719
Atomization free energy at 298.15 K (kcal/mol): -1925.326878854