Molecule SMILES: COCC1(C)CCC1O
Rotational constants A, B, C (GHz): 2.37541, 1.06387, 1.01645
Dipole moment mu (Debye): 1.3301
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1378.9851
Zero-point vibrational energy (Hartree): 0.203578
Internal energy at 0 K (Hartree): -425.405625
Internal energy at 298.15 K (Hartree): -425.395083
Enthalpy at 298.15 K (Hartree): -425.394139
Free energy at 298.15 K (Hartree): -425.441006
Heat capacity at 298.15 K (cal/mol K): 38.701
Atomization energy at 0 K (kcal/mol): -2099.1688346691
Atomization energy at 298.15 K (kcal/mol): -2112.9947404661
Atomization enthalpy at 298.15 K (kcal/mol): -2126.035632504
Atomization free energy at 298.15 K (kcal/mol): -1945.1178852051