Molecule SMILES: CC1C2OC2CN1C=O
Rotational constants A, B, C (GHz): 2.76389, 1.47604, 1.07501
Dipole moment mu (Debye): 3.9362
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1117.3917
Zero-point vibrational energy (Hartree): 0.148084
Internal energy at 0 K (Hartree): -439.101749
Internal energy at 298.15 K (Hartree): -439.093557
Enthalpy at 298.15 K (Hartree): -439.092613
Free energy at 298.15 K (Hartree): -439.134973
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1760.5649782691
Atomization energy at 298.15 K (kcal/mol): -1771.422138987
Atomization enthalpy at 298.15 K (kcal/mol): -1781.498051
Atomization free energy at 298.15 K (kcal/mol): -1638.279789403