Molecule SMILES: CC1C(O)C1C(N)=O
Rotational constants A, B, C (GHz): 3.03201, 1.65266, 1.52026
Dipole moment mu (Debye): 4.5513
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 928.9719
Zero-point vibrational energy (Hartree): 0.141508
Internal energy at 0 K (Hartree): -401.025329
Internal energy at 298.15 K (Hartree): -401.016714
Enthalpy at 298.15 K (Hartree): -401.015769
Free energy at 298.15 K (Hartree): -401.058286
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1616.4587914371
Atomization energy at 298.15 K (kcal/mol): -1626.161335595
Atomization enthalpy at 298.15 K (kcal/mol): -1635.644251603
Atomization free energy at 298.15 K (kcal/mol): -1503.133176073