Molecule SMILES: CC12OCC1CC=C2
Rotational constants A, B, C (GHz): 3.03369, 2.33089, 1.80068
Dipole moment mu (Debye): 1.8262
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 819.8885
Zero-point vibrational energy (Hartree): 0.154752
Internal energy at 0 K (Hartree): -347.805049
Internal energy at 298.15 K (Hartree): -347.79796
Enthalpy at 298.15 K (Hartree): -347.797015
Free energy at 298.15 K (Hartree): -347.836044
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1763.511133024
Atomization energy at 298.15 K (kcal/mol): -1775.061063678
Atomization enthalpy at 298.15 K (kcal/mol): -1785.136975691
Atomization free energy at 298.15 K (kcal/mol): -1642.832994707