Molecule SMILES: CC1(O)CCC(=C1)C#N
Rotational constants A, B, C (GHz): 3.49365, 1.00503, 0.937
Dipole moment mu (Debye): 4.3431
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1297.5551
Zero-point vibrational energy (Hartree): 0.147224
Internal energy at 0 K (Hartree): -401.984879
Internal energy at 298.15 K (Hartree): -401.975971
Enthalpy at 298.15 K (Hartree): -401.975027
Free energy at 298.15 K (Hartree): -402.018414
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1823.903854202
Atomization energy at 298.15 K (kcal/mol): -1834.3123459851
Atomization enthalpy at 298.15 K (kcal/mol): -1844.388257998
Atomization free energy at 298.15 K (kcal/mol): -1702.069844307