Molecule SMILES: CC1(O)CC1OC=O
Rotational constants A, B, C (GHz): 4.05774, 1.21313, 1.14085
Dipole moment mu (Debye): 4.1533
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1074.2856
Zero-point vibrational energy (Hartree): 0.127359
Internal energy at 0 K (Hartree): -420.878287
Internal energy at 298.15 K (Hartree): -420.869628
Enthalpy at 298.15 K (Hartree): -420.868684
Free energy at 298.15 K (Hartree): -420.911745
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1536.4595515541
Atomization energy at 298.15 K (kcal/mol): -1545.245932572
Atomization enthalpy at 298.15 K (kcal/mol): -1554.136480084
Atomization free energy at 298.15 K (kcal/mol): -1430.1858823321