Molecule SMILES: C#CC1=CCOCOC1
Rotational constants A, B, C (GHz): 3.45734, 1.1698, 0.90563
Dipole moment mu (Debye): 1.8747
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1245.1463
Zero-point vibrational energy (Hartree): 0.135722
Internal energy at 0 K (Hartree): -421.783988
Internal energy at 298.15 K (Hartree): -421.775644
Enthalpy at 298.15 K (Hartree): -421.7747
Free energy at 298.15 K (Hartree): -421.817473
Heat capacity at 298.15 K (cal/mol K): 31.113
Atomization energy at 0 K (kcal/mol): -1710.1138821781
Atomization energy at 298.15 K (kcal/mol): -1719.9877362931
Atomization enthalpy at 298.15 K (kcal/mol): -1729.470652301
Atomization free energy at 298.15 K (kcal/mol): -1594.9860609661