Molecule SMILES: C1CC=CCOCOC1
Rotational constants A, B, C (GHz): 1.95668, 1.84621, 1.11163
Dipole moment mu (Debye): 2.0724
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1146.5371
Zero-point vibrational energy (Hartree): 0.184614
Internal energy at 0 K (Hartree): -424.210003
Internal energy at 298.15 K (Hartree): -424.201664
Enthalpy at 298.15 K (Hartree): -424.20072
Free energy at 298.15 K (Hartree): -424.242737
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1976.756888985
Atomization energy at 298.15 K (kcal/mol): -1990.1880916211
Atomization enthalpy at 298.15 K (kcal/mol): -2002.042991649
Atomization free energy at 298.15 K (kcal/mol): -1834.41588497