Molecule SMILES: CCC12OC1CC2C#C
Rotational constants A, B, C (GHz): 2.00347, 1.68151, 1.0976
Dipole moment mu (Debye): 1.9718
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1170.4636
Zero-point vibrational energy (Hartree): 0.15699
Internal energy at 0 K (Hartree): -385.8255
Internal energy at 298.15 K (Hartree): -385.816384
Enthalpy at 298.15 K (Hartree): -385.81544
Free energy at 298.15 K (Hartree): -385.859499
Heat capacity at 298.15 K (cal/mol K): 34.265
Atomization energy at 0 K (kcal/mol): -1872.496268635
Atomization energy at 298.15 K (kcal/mol): -1883.6634187991
Atomization enthalpy at 298.15 K (kcal/mol): -1894.332326817
Atomization free energy at 298.15 K (kcal/mol): -1744.576048949