Molecule SMILES: C1CCNC(=O)C1
Rotational constants A, B, C (GHz): 4.58293, 2.48342, 1.72112
Dipole moment mu (Debye): 3.8712
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 730.3506
Zero-point vibrational energy (Hartree): 0.140017
Internal energy at 0 K (Hartree): -325.831718
Internal energy at 298.15 K (Hartree): -325.825313
Enthalpy at 298.15 K (Hartree): -325.824368
Free energy at 298.15 K (Hartree): -325.86207
Heat capacity at 298.15 K (cal/mol K): 24.21
Atomization energy at 0 K (kcal/mol): -1535.4900501491
Atomization energy at 298.15 K (kcal/mol): -1545.690836453
Atomization enthalpy at 298.15 K (kcal/mol): -1554.581383965
Atomization free energy at 298.15 K (kcal/mol): -1429.912915917