Molecule SMILES: c1coc2c1CCC=C2
Rotational constants A, B, C (GHz): 3.58467, 1.57026, 1.12102
Dipole moment mu (Debye): 0.9466
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1051.2369
Zero-point vibrational energy (Hartree): 0.139306
Internal energy at 0 K (Hartree): -384.740818
Internal energy at 298.15 K (Hartree): -384.734053
Enthalpy at 298.15 K (Hartree): -384.733108
Free energy at 298.15 K (Hartree): -384.771835
Heat capacity at 298.15 K (cal/mol K): 27.4
Atomization energy at 0 K (kcal/mol): -1819.700171411
Atomization energy at 298.15 K (kcal/mol): -1830.5654897461
Atomization enthalpy at 298.15 K (kcal/mol): -1840.047778245
Atomization free energy at 298.15 K (kcal/mol): -1703.2796816591