Molecule SMILES: C1OC2C3COC12C=C3
Rotational constants A, B, C (GHz): 2.95754, 1.94613, 1.77199
Dipole moment mu (Debye): 1.1448
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 848.7239
Zero-point vibrational energy (Hartree): 0.138017
Internal energy at 0 K (Hartree): -421.744068
Internal energy at 298.15 K (Hartree): -421.737855
Enthalpy at 298.15 K (Hartree): -421.736911
Free energy at 298.15 K (Hartree): -421.774167
Heat capacity at 298.15 K (cal/mol K): 26.626
Atomization energy at 0 K (kcal/mol): -1685.0637228981
Atomization energy at 298.15 K (kcal/mol): -1696.274798692
Atomization enthalpy at 298.15 K (kcal/mol): -1705.7577147
Atomization free energy at 298.15 K (kcal/mol): -1567.811156212