Molecule SMILES: CCC1OCC(C)=C1C
Rotational constants A, B, C (GHz): 2.72725, 1.15963, 0.87593
Dipole moment mu (Debye): 1.7938
Isotropic polarizability alpha (Bohr^3): 90.16
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1428.553
Zero-point vibrational energy (Hartree): 0.204013
Internal energy at 0 K (Hartree): -388.318005
Internal energy at 298.15 K (Hartree): -388.307583
Enthalpy at 298.15 K (Hartree): -388.306639
Free energy at 298.15 K (Hartree): -388.353456
Heat capacity at 298.15 K (cal/mol K): 37.843
Atomization energy at 0 K (kcal/mol): -2180.8623488521
Atomization energy at 298.15 K (kcal/mol): -2194.7641832381
Atomization enthalpy at 298.15 K (kcal/mol): -2207.805075276
Atomization free energy at 298.15 K (kcal/mol): -2027.11134869