Molecule SMILES: N=C1OC2(CC2)CC1=O
Rotational constants A, B, C (GHz): 3.28077, 1.3518, 1.04724
Dipole moment mu (Debye): 3.9986
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1121.898
Zero-point vibrational energy (Hartree): 0.124046
Internal energy at 0 K (Hartree): -437.901868
Internal energy at 298.15 K (Hartree): -437.894126
Enthalpy at 298.15 K (Hartree): -437.893182
Free energy at 298.15 K (Hartree): -437.935107
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1635.480471754
Atomization energy at 298.15 K (kcal/mol): -1644.8429060341
Atomization enthalpy at 298.15 K (kcal/mol): -1653.732826037
Atomization free energy at 298.15 K (kcal/mol): -1526.575657295