Molecule SMILES: C1CC1(C=O)OCCO
Rotational constants A, B, C (GHz): 2.51612, 1.10019, 0.84486
Dipole moment mu (Debye): 2.76
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1380.4728
Zero-point vibrational energy (Hartree): 0.156588
Internal energy at 0 K (Hartree): -460.142577
Internal energy at 298.15 K (Hartree): -460.132921
Enthalpy at 298.15 K (Hartree): -460.131977
Free energy at 298.15 K (Hartree): -460.178349
Heat capacity at 298.15 K (cal/mol K): 34.766
Atomization energy at 0 K (kcal/mol): -1798.1132343021
Atomization energy at 298.15 K (kcal/mol): -1808.940274588
Atomization enthalpy at 298.15 K (kcal/mol): -1819.609182606
Atomization free energy at 298.15 K (kcal/mol): -1670.7935407291