Molecule SMILES: CC#CCCOC
Rotational constants A, B, C (GHz): 12.40115, 0.82705, 0.79067
Dipole moment mu (Debye): 1.1704
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1445.316
Zero-point vibrational energy (Hartree): 0.145821
Internal energy at 0 K (Hartree): -309.687078
Internal energy at 298.15 K (Hartree): -309.677815
Enthalpy at 298.15 K (Hartree): -309.67687
Free energy at 298.15 K (Hartree): -309.72287
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1593.331319733
Atomization energy at 298.15 K (kcal/mol): -1602.627865568
Atomization enthalpy at 298.15 K (kcal/mol): -1612.111409085
Atomization free energy at 298.15 K (kcal/mol): -1484.790460494