Molecule SMILES: C1CC2OC3C(C=C1)C23
Rotational constants A, B, C (GHz): 2.61738, 2.0001, 1.43935
Dipole moment mu (Debye): 1.5511
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 954.3274
Zero-point vibrational energy (Hartree): 0.162172
Internal energy at 0 K (Hartree): -385.856334
Internal energy at 298.15 K (Hartree): -385.849477
Enthalpy at 298.15 K (Hartree): -385.848533
Free energy at 298.15 K (Hartree): -385.887241
Heat capacity at 298.15 K (cal/mol K): 28.571
Atomization energy at 0 K (kcal/mol): -1891.8448811411
Atomization energy at 298.15 K (kcal/mol): -1904.429574136
Atomization enthalpy at 298.15 K (kcal/mol): -1915.098482154
Atomization free energy at 298.15 K (kcal/mol): -1761.984403627