Molecule SMILES: C1C(CO1)O
Rotational constants A, B, C (GHz): 10.85394, 4.52867, 3.62328
Dipole moment mu (Debye): 2.4158
Isotropic polarizability alpha (Bohr^3): 38.58
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 374.4087
Zero-point vibrational energy (Hartree): 0.091005
Internal energy at 0 K (Hartree): -268.248371
Internal energy at 298.15 K (Hartree): -268.243234
Enthalpy at 298.15 K (Hartree): -268.24229
Free energy at 298.15 K (Hartree): -268.276572
Heat capacity at 298.15 K (cal/mol K): 17.344
Atomization energy at 0 K (kcal/mol): -989.744217831
Atomization energy at 298.15 K (kcal/mol): -996.296666809
Atomization enthalpy at 298.15 K (kcal/mol): -1002.224116823
Atomization free energy at 298.15 K (kcal/mol): -921.180074455