Molecule SMILES: N=COC1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.08085, 1.21729, 0.98087
Dipole moment mu (Debye): 3.2809
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1195.0342
Zero-point vibrational energy (Hartree): 0.123626
Internal energy at 0 K (Hartree): -437.863565
Internal energy at 298.15 K (Hartree): -437.855346
Enthalpy at 298.15 K (Hartree): -437.854402
Free energy at 298.15 K (Hartree): -437.897452
Heat capacity at 298.15 K (cal/mol K): 29.526
Atomization energy at 0 K (kcal/mol): -1611.444994527
Atomization energy at 298.15 K (kcal/mol): -1620.508107014
Atomization enthalpy at 298.15 K (kcal/mol): -1629.398027017
Atomization free energy at 298.15 K (kcal/mol): -1502.9468059