Molecule SMILES: C1COCC#CC=CC1
Rotational constants A, B, C (GHz): 2.3713, 1.69264, 1.10402
Dipole moment mu (Debye): 1.2255
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1112.7211
Zero-point vibrational energy (Hartree): 0.161096
Internal energy at 0 K (Hartree): -385.848929
Internal energy at 298.15 K (Hartree): -385.840841
Enthalpy at 298.15 K (Hartree): -385.839897
Free energy at 298.15 K (Hartree): -385.881168
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1887.198176996
Atomization energy at 298.15 K (kcal/mol): -1899.010406412
Atomization enthalpy at 298.15 K (kcal/mol): -1909.67931443
Atomization free energy at 298.15 K (kcal/mol): -1758.17354147