Molecule SMILES: CCC1C2OC2C1(C)O
Rotational constants A, B, C (GHz): 2.30997, 1.35137, 1.14104
Dipole moment mu (Debye): 1.1066
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1212.629
Zero-point vibrational energy (Hartree): 0.180037
Internal energy at 0 K (Hartree): -424.191748
Internal energy at 298.15 K (Hartree): -424.182186
Enthalpy at 298.15 K (Hartree): -424.181241
Free energy at 298.15 K (Hartree): -424.225749
Heat capacity at 298.15 K (cal/mol K): 36.412
Atomization energy at 0 K (kcal/mol): -1965.3017121901
Atomization energy at 298.15 K (kcal/mol): -1977.965471319
Atomization enthalpy at 298.15 K (kcal/mol): -1989.819743838
Atomization free energy at 298.15 K (kcal/mol): -1823.755762078