Molecule SMILES: CC1OC(=O)NC11CC1
Rotational constants A, B, C (GHz): 2.66924, 1.51402, 1.0887
Dipole moment mu (Debye): 4.9829
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1121.4634
Zero-point vibrational energy (Hartree): 0.148121
Internal energy at 0 K (Hartree): -439.12812
Internal energy at 298.15 K (Hartree): -439.119941
Enthalpy at 298.15 K (Hartree): -439.118997
Free energy at 298.15 K (Hartree): -439.160835
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1777.1130181081
Atomization energy at 298.15 K (kcal/mol): -1787.978336443
Atomization enthalpy at 298.15 K (kcal/mol): -1798.054248456
Atomization free energy at 298.15 K (kcal/mol): -1654.5084271611