Molecule SMILES: CC1(C=CCO1)C
Rotational constants A, B, C (GHz): 4.2207, 2.36765, 2.28654
Dipole moment mu (Debye): 1.3834
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 704.2269
Zero-point vibrational energy (Hartree): 0.147403
Internal energy at 0 K (Hartree): -309.731369
Internal energy at 298.15 K (Hartree): -309.724077
Enthalpy at 298.15 K (Hartree): -309.723132
Free energy at 298.15 K (Hartree): -309.762326
Heat capacity at 298.15 K (cal/mol K): 27.428
Atomization energy at 0 K (kcal/mol): -1621.124320852
Atomization energy at 298.15 K (kcal/mol): -1631.6576869261
Atomization enthalpy at 298.15 K (kcal/mol): -1641.141230443
Atomization free energy at 298.15 K (kcal/mol): -1509.549455598