Molecule SMILES: O=C1C2CC1OCCO2
Rotational constants A, B, C (GHz): 2.31064, 1.81658, 1.56184
Dipole moment mu (Debye): 2.4008
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 938.2605
Zero-point vibrational energy (Hartree): 0.136769
Internal energy at 0 K (Hartree): -458.940644
Internal energy at 298.15 K (Hartree): -458.93332
Enthalpy at 298.15 K (Hartree): -458.932376
Free energy at 298.15 K (Hartree): -458.972257
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1671.7410793191
Atomization energy at 298.15 K (kcal/mol): -1682.254365105
Atomization enthalpy at 298.15 K (kcal/mol): -1691.737281113
Atomization free energy at 298.15 K (kcal/mol): -1555.1825375871