Molecule SMILES: CC1(O)C=CCC11CN1
Rotational constants A, B, C (GHz): 2.08532, 1.89063, 1.36883
Dipole moment mu (Debye): 1.4445
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1041.2182
Zero-point vibrational energy (Hartree): 0.171337
Internal energy at 0 K (Hartree): -403.136109
Internal energy at 298.15 K (Hartree): -403.127641
Enthalpy at 298.15 K (Hartree): -403.126697
Free energy at 298.15 K (Hartree): -403.168714
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -1918.459420358
Atomization energy at 298.15 K (kcal/mol): -1930.921121589
Atomization enthalpy at 298.15 K (kcal/mol): -1942.183025612
Atomization free energy at 298.15 K (kcal/mol): -1782.6708653211