Molecule SMILES: CC1NC(=O)C1C
Rotational constants A, B, C (GHz): 3.95612, 2.4364, 1.71093
Dipole moment mu (Debye): 3.7455
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 759.1269
Zero-point vibrational energy (Hartree): 0.136275
Internal energy at 0 K (Hartree): -325.809558
Internal energy at 298.15 K (Hartree): -325.801964
Enthalpy at 298.15 K (Hartree): -325.80102
Free energy at 298.15 K (Hartree): -325.841179
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1521.584450709
Atomization energy at 298.15 K (kcal/mol): -1531.039128812
Atomization enthalpy at 298.15 K (kcal/mol): -1539.930303833
Atomization free energy at 298.15 K (kcal/mol): -1416.803625398