Molecule SMILES: CC1(OCC=CCO1)C
Rotational constants A, B, C (GHz): 2.49172, 1.59454, 1.25465
Dipole moment mu (Debye): 1.9432
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1105.2627
Zero-point vibrational energy (Hartree): 0.181638
Internal energy at 0 K (Hartree): -424.228399
Internal energy at 298.15 K (Hartree): -424.219493
Enthalpy at 298.15 K (Hartree): -424.218549
Free energy at 298.15 K (Hartree): -424.261225
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -1988.3005445491
Atomization energy at 298.15 K (kcal/mol): -2001.375949582
Atomization enthalpy at 298.15 K (kcal/mol): -2013.23084961
Atomization free energy at 298.15 K (kcal/mol): -1846.0172713621