Molecule SMILES: CCC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.28034, 1.59103, 1.31827
Dipole moment mu (Debye): 1.7293
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 972.8516
Zero-point vibrational energy (Hartree): 0.154359
Internal energy at 0 K (Hartree): -347.79329
Internal energy at 298.15 K (Hartree): -347.785902
Enthalpy at 298.15 K (Hartree): -347.784958
Free energy at 298.15 K (Hartree): -347.825032
Heat capacity at 298.15 K (cal/mol K): 28.299
Atomization energy at 0 K (kcal/mol): -1756.1322546931
Atomization energy at 298.15 K (kcal/mol): -1767.4945601561
Atomization enthalpy at 298.15 K (kcal/mol): -1777.571099678
Atomization free energy at 298.15 K (kcal/mol): -1635.9228655991