Molecule SMILES: CC1OC1C1CNC1=O
Rotational constants A, B, C (GHz): 2.76762, 1.38856, 1.06437
Dipole moment mu (Debye): 3.5417
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1154.1388
Zero-point vibrational energy (Hartree): 0.147181
Internal energy at 0 K (Hartree): -439.085994
Internal energy at 298.15 K (Hartree): -439.077264
Enthalpy at 298.15 K (Hartree): -439.07632
Free energy at 298.15 K (Hartree): -439.119908
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1750.6785739741
Atomization energy at 298.15 K (kcal/mol): -1761.19813485
Atomization enthalpy at 298.15 K (kcal/mol): -1771.274046863
Atomization free energy at 298.15 K (kcal/mol): -1628.8263663181