Molecule SMILES: CCC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.46666, 1.61633, 1.38218
Dipole moment mu (Debye): 1.7305
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 954.5836
Zero-point vibrational energy (Hartree): 0.15385
Internal energy at 0 K (Hartree): -347.801507
Internal energy at 298.15 K (Hartree): -347.794022
Enthalpy at 298.15 K (Hartree): -347.793078
Free energy at 298.15 K (Hartree): -347.833165
Heat capacity at 298.15 K (cal/mol K): 28.851
Atomization energy at 0 K (kcal/mol): -1761.2884961461
Atomization energy at 298.15 K (kcal/mol): -1772.589933236
Atomization enthalpy at 298.15 K (kcal/mol): -1782.666472758
Atomization free energy at 298.15 K (kcal/mol): -1641.026396296