Molecule SMILES: CC1OCCC1(C)C=O
Rotational constants A, B, C (GHz): 2.06372, 1.50154, 1.24264
Dipole moment mu (Debye): 1.686
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1150.3353
Zero-point vibrational energy (Hartree): 0.181256
Internal energy at 0 K (Hartree): -424.249197
Internal energy at 298.15 K (Hartree): -424.239602
Enthalpy at 298.15 K (Hartree): -424.238658
Free energy at 298.15 K (Hartree): -424.28411
Heat capacity at 298.15 K (cal/mol K): 35.245
Atomization energy at 0 K (kcal/mol): -2001.3514767311
Atomization energy at 298.15 K (kcal/mol): -2013.994528063
Atomization enthalpy at 298.15 K (kcal/mol): -2025.849428091
Atomization free energy at 298.15 K (kcal/mol): -1860.377814827