Molecule SMILES: C1C2OC1C1=C2CCC1
Rotational constants A, B, C (GHz): 3.72153, 1.42761, 1.24059
Dipole moment mu (Debye): 1.8538
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1061.4651
Zero-point vibrational energy (Hartree): 0.16239
Internal energy at 0 K (Hartree): -385.847534
Internal energy at 298.15 K (Hartree): -385.840598
Enthalpy at 298.15 K (Hartree): -385.839654
Free energy at 298.15 K (Hartree): -385.878996
Heat capacity at 298.15 K (cal/mol K): 28.006
Atomization energy at 0 K (kcal/mol): -1886.322801941
Atomization energy at 298.15 K (kcal/mol): -1898.857921725
Atomization enthalpy at 298.15 K (kcal/mol): -1909.526829743
Atomization free energy at 298.15 K (kcal/mol): -1756.810591922