Molecule SMILES: CC1=C(OC=C1)C1CO1
Rotational constants A, B, C (GHz): 2.94398, 1.3467, 0.98937
Dipole moment mu (Debye): 2.1727
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1190.371
Zero-point vibrational energy (Hartree): 0.135758
Internal energy at 0 K (Hartree): -421.834704
Internal energy at 298.15 K (Hartree): -421.826442
Enthalpy at 298.15 K (Hartree): -421.825498
Free energy at 298.15 K (Hartree): -421.868359
Heat capacity at 298.15 K (cal/mol K): 30.113
Atomization energy at 0 K (kcal/mol): -1741.9386286221
Atomization energy at 298.15 K (kcal/mol): -1751.863938475
Atomization enthalpy at 298.15 K (kcal/mol): -1761.346854483
Atomization free energy at 298.15 K (kcal/mol): -1626.91748394