Molecule SMILES: CC1(OCC=C1)C1CO1
Rotational constants A, B, C (GHz): 2.46752, 1.61058, 1.34602
Dipole moment mu (Debye): 1.4301
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1048.9002
Zero-point vibrational energy (Hartree): 0.158241
Internal energy at 0 K (Hartree): -423.006533
Internal energy at 298.15 K (Hartree): -422.998063
Enthalpy at 298.15 K (Hartree): -422.997119
Free energy at 298.15 K (Hartree): -423.039593
Heat capacity at 298.15 K (cal/mol K): 32.152
Atomization energy at 0 K (kcal/mol): -1849.4202526691
Atomization energy at 298.15 K (kcal/mol): -1860.992146138
Atomization enthalpy at 298.15 K (kcal/mol): -1871.661054156
Atomization free energy at 298.15 K (kcal/mol): -1720.6547783601