Molecule SMILES: O=C1C2CC1OC2
Rotational constants A, B, C (GHz): 4.73737, 2.75582, 2.70828
Dipole moment mu (Debye): 2.6297
Isotropic polarizability alpha (Bohr^3): 53.39
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 571.9308
Zero-point vibrational energy (Hartree): 0.103095
Internal energy at 0 K (Hartree): -344.434318
Internal energy at 298.15 K (Hartree): -344.428976
Enthalpy at 298.15 K (Hartree): -344.428032
Free energy at 298.15 K (Hartree): -344.463321
Heat capacity at 298.15 K (cal/mol K): 20.647
Atomization energy at 0 K (kcal/mol): -1298.7315319581
Atomization energy at 298.15 K (kcal/mol): -1306.933702097
Atomization enthalpy at 298.15 K (kcal/mol): -1314.045889103
Atomization free energy at 298.15 K (kcal/mol): -1212.41641399