Molecule SMILES: CC1OC2CC1NC2=O
Rotational constants A, B, C (GHz): 2.60439, 1.67547, 1.50679
Dipole moment mu (Debye): 4.2843
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 968.9875
Zero-point vibrational energy (Hartree): 0.150096
Internal energy at 0 K (Hartree): -439.125492
Internal energy at 298.15 K (Hartree): -439.118174
Enthalpy at 298.15 K (Hartree): -439.11723
Free energy at 298.15 K (Hartree): -439.156995
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1775.4639244561
Atomization energy at 298.15 K (kcal/mol): -1786.8695280401
Atomization enthalpy at 298.15 K (kcal/mol): -1796.945440053
Atomization free energy at 298.15 K (kcal/mol): -1652.098792601