Molecule SMILES: CNC(=O)C1C2CC1C2
Rotational constants A, B, C (GHz): 4.20695, 1.014, 0.92985
Dipole moment mu (Debye): 3.2872
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1336.7745
Zero-point vibrational energy (Hartree): 0.172063
Internal energy at 0 K (Hartree): -403.127167
Internal energy at 298.15 K (Hartree): -403.118422
Enthalpy at 298.15 K (Hartree): -403.117478
Free energy at 298.15 K (Hartree): -403.161779
Heat capacity at 298.15 K (cal/mol K): 32.303
Atomization energy at 0 K (kcal/mol): -1912.84823488
Atomization energy at 298.15 K (kcal/mol): -1925.136116118
Atomization enthalpy at 298.15 K (kcal/mol): -1936.398020141
Atomization free energy at 298.15 K (kcal/mol): -1778.319090406