Molecule SMILES: COCC1CC1O
Rotational constants A, B, C (GHz): 6.10425, 1.36597, 1.23324
Dipole moment mu (Debye): 1.1033
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 993.3082
Zero-point vibrational energy (Hartree): 0.146899
Internal energy at 0 K (Hartree): -346.818246
Internal energy at 298.15 K (Hartree): -346.810113
Enthalpy at 298.15 K (Hartree): -346.809169
Free energy at 298.15 K (Hartree): -346.850984
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1538.964567482
Atomization energy at 298.15 K (kcal/mol): -1548.969570978
Atomization enthalpy at 298.15 K (kcal/mol): -1558.453742004
Atomization free energy at 298.15 K (kcal/mol): -1428.251272085