Molecule SMILES: CC1COCC1(O)C=O
Rotational constants A, B, C (GHz): 2.11951, 1.52569, 1.28612
Dipole moment mu (Debye): 1.679
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1094.6267
Zero-point vibrational energy (Hartree): 0.157823
Internal energy at 0 K (Hartree): -460.1735
Internal energy at 298.15 K (Hartree): -460.164295
Enthalpy at 298.15 K (Hartree): -460.163351
Free energy at 298.15 K (Hartree): -460.207587
Heat capacity at 298.15 K (cal/mol K): 33.85
Atomization energy at 0 K (kcal/mol): -1817.5176951091
Atomization energy at 298.15 K (kcal/mol): -1828.627741954
Atomization enthalpy at 298.15 K (kcal/mol): -1839.296649972
Atomization free energy at 298.15 K (kcal/mol): -1689.1406488711