Molecule SMILES: O=C1OC2CC2CC=C1
Rotational constants A, B, C (GHz): 2.80805, 1.64329, 1.1327
Dipole moment mu (Debye): 4.5298
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1055.7276
Zero-point vibrational energy (Hartree): 0.137443
Internal energy at 0 K (Hartree): -421.844654
Internal energy at 298.15 K (Hartree): -421.837299
Enthalpy at 298.15 K (Hartree): -421.836355
Free energy at 298.15 K (Hartree): -421.876555
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1748.182343172
Atomization energy at 298.15 K (kcal/mol): -1758.676803688
Atomization enthalpy at 298.15 K (kcal/mol): -1768.159719696
Atomization free energy at 298.15 K (kcal/mol): -1632.060547704