Molecule SMILES: CNC(=O)C1C2CCC12
Rotational constants A, B, C (GHz): 4.05981, 1.02779, 0.9442
Dipole moment mu (Debye): 3.2349
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1328.2318
Zero-point vibrational energy (Hartree): 0.171674
Internal energy at 0 K (Hartree): -403.150884
Internal energy at 298.15 K (Hartree): -403.141832
Enthalpy at 298.15 K (Hartree): -403.140888
Free energy at 298.15 K (Hartree): -403.18567
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -1927.730865833
Atomization energy at 298.15 K (kcal/mol): -1939.826101808
Atomization enthalpy at 298.15 K (kcal/mol): -1951.088005831
Atomization free energy at 298.15 K (kcal/mol): -1793.310907925