Molecule SMILES: CNC(=O)CC1CCC1
Rotational constants A, B, C (GHz): 4.31102, 0.73006, 0.72457
Dipole moment mu (Debye): 3.2552
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1700.3358
Zero-point vibrational energy (Hartree): 0.194021
Internal energy at 0 K (Hartree): -404.376483
Internal energy at 298.15 K (Hartree): -404.36628
Enthalpy at 298.15 K (Hartree): -404.365336
Free energy at 298.15 K (Hartree): -404.413948
Heat capacity at 298.15 K (cal/mol K): 36.06
Atomization energy at 0 K (kcal/mol): -2068.95364881
Atomization energy at 298.15 K (kcal/mol): -2082.103727414
Atomization enthalpy at 298.15 K (kcal/mol): -2094.551623447
Atomization free energy at 298.15 K (kcal/mol): -1922.843825741