Molecule SMILES: CC1C2OCC2N1C=O
Rotational constants A, B, C (GHz): 2.94136, 1.40539, 1.1087
Dipole moment mu (Debye): 3.3775
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1110.5564
Zero-point vibrational energy (Hartree): 0.147634
Internal energy at 0 K (Hartree): -439.070905
Internal energy at 298.15 K (Hartree): -439.062632
Enthalpy at 298.15 K (Hartree): -439.061688
Free energy at 298.15 K (Hartree): -439.104306
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1741.2100906731
Atomization energy at 298.15 K (kcal/mol): -1752.016423162
Atomization enthalpy at 298.15 K (kcal/mol): -1762.092335175
Atomization free energy at 298.15 K (kcal/mol): -1619.0359709