Molecule SMILES: CCNC(=O)C1CCO1
Rotational constants A, B, C (GHz): 2.85785, 0.99815, 0.86251
Dipole moment mu (Debye): 2.7166
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1438.5212
Zero-point vibrational energy (Hartree): 0.170897
Internal energy at 0 K (Hartree): -440.303673
Internal energy at 298.15 K (Hartree): -440.293996
Enthalpy at 298.15 K (Hartree): -440.293052
Free energy at 298.15 K (Hartree): -440.340053
Heat capacity at 298.15 K (cal/mol K): 33.919
Atomization energy at 0 K (kcal/mol): -1886.931485671
Atomization energy at 298.15 K (kcal/mol): -1898.633901012
Atomization enthalpy at 298.15 K (kcal/mol): -1909.895805035
Atomization free energy at 298.15 K (kcal/mol): -1753.255753437