Molecule SMILES: CNC(=O)C1CCC1C
Rotational constants A, B, C (GHz): 3.10717, 1.0154, 0.94378
Dipole moment mu (Debye): 3.324
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1393.7891
Zero-point vibrational energy (Hartree): 0.193871
Internal energy at 0 K (Hartree): -404.378528
Internal energy at 298.15 K (Hartree): -404.368291
Enthalpy at 298.15 K (Hartree): -404.367347
Free energy at 298.15 K (Hartree): -404.414757
Heat capacity at 298.15 K (cal/mol K): 36.678
Atomization energy at 0 K (kcal/mol): -2070.236904715
Atomization energy at 298.15 K (kcal/mol): -2083.365648013
Atomization enthalpy at 298.15 K (kcal/mol): -2095.813544046
Atomization free energy at 298.15 K (kcal/mol): -1923.351480522