Molecule SMILES: CNC(=O)CCC1CC1
Rotational constants A, B, C (GHz): 5.64364, 0.59806, 0.57838
Dipole moment mu (Debye): 3.4026
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1995.9136
Zero-point vibrational energy (Hartree): 0.193372
Internal energy at 0 K (Hartree): -404.373918
Internal energy at 298.15 K (Hartree): -404.36334
Enthalpy at 298.15 K (Hartree): -404.362395
Free energy at 298.15 K (Hartree): -404.411544
Heat capacity at 298.15 K (cal/mol K): 37.092
Atomization energy at 0 K (kcal/mol): -2067.344088225
Atomization energy at 298.15 K (kcal/mol): -2080.258850954
Atomization enthalpy at 298.15 K (kcal/mol): -2092.706119478
Atomization free energy at 298.15 K (kcal/mol): -1921.335294105