Molecule SMILES: COC1OCCC(C)=C1
Rotational constants A, B, C (GHz): 3.14487, 1.10986, 0.86483
Dipole moment mu (Debye): 1.5556
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1396.6011
Zero-point vibrational energy (Hartree): 0.181953
Internal energy at 0 K (Hartree): -424.233538
Internal energy at 298.15 K (Hartree): -424.22418
Enthalpy at 298.15 K (Hartree): -424.223235
Free energy at 298.15 K (Hartree): -424.267755
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -1991.5253133001
Atomization energy at 298.15 K (kcal/mol): -2004.317084265
Atomization enthalpy at 298.15 K (kcal/mol): -2016.171356784
Atomization free energy at 298.15 K (kcal/mol): -1850.114905132