Molecule SMILES: C#CC1=CC=CCOC1
Rotational constants A, B, C (GHz): 3.59581, 1.18501, 0.92204
Dipole moment mu (Debye): 1.4048
Isotropic polarizability alpha (Bohr^3): 93.2
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 1237.2275
Zero-point vibrational energy (Hartree): 0.13599
Internal energy at 0 K (Hartree): -384.659927
Internal energy at 298.15 K (Hartree): -384.651746
Enthalpy at 298.15 K (Hartree): -384.650802
Free energy at 298.15 K (Hartree): -384.69285
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1768.940340892
Atomization energy at 298.15 K (kcal/mol): -1778.9171064831
Atomization enthalpy at 298.15 K (kcal/mol): -1788.400022491
Atomization free energy at 298.15 K (kcal/mol): -1653.7158832941