Molecule SMILES: CC1NC2COC2C1=O
Rotational constants A, B, C (GHz): 2.35049, 1.73982, 1.38441
Dipole moment mu (Debye): 3.4933
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1004.7716
Zero-point vibrational energy (Hartree): 0.148638
Internal energy at 0 K (Hartree): -439.073917
Internal energy at 298.15 K (Hartree): -439.065875
Enthalpy at 298.15 K (Hartree): -439.064931
Free energy at 298.15 K (Hartree): -439.106886
Heat capacity at 298.15 K (cal/mol K): 30.321
Atomization energy at 0 K (kcal/mol): -1743.100147781
Atomization energy at 298.15 K (kcal/mol): -1754.051434849
Atomization enthalpy at 298.15 K (kcal/mol): -1764.127346862
Atomization free energy at 298.15 K (kcal/mol): -1620.65494412