Molecule SMILES: CC#CCOC
Rotational constants A, B, C (GHz): 21.32017, 1.26339, 1.22011
Dipole moment mu (Debye): 0.9061
Isotropic polarizability alpha (Bohr^3): 59.21
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 974.5309
Zero-point vibrational energy (Hartree): 0.117121
Internal energy at 0 K (Hartree): -270.392759
Internal energy at 298.15 K (Hartree): -270.384807
Enthalpy at 298.15 K (Hartree): -270.383863
Free energy at 298.15 K (Hartree): -270.426097
Heat capacity at 298.15 K (cal/mol K): 25.219
Atomization energy at 0 K (kcal/mol): -1312.834169224
Atomization energy at 298.15 K (kcal/mol): -1320.287093617
Atomization enthalpy at 298.15 K (kcal/mol): -1327.992904137
Atomization free energy at 298.15 K (kcal/mol): -1225.251483076