Molecule SMILES: CC1(C#C)C2CCOC12
Rotational constants A, B, C (GHz): 3.6002, 1.16624, 1.13829
Dipole moment mu (Debye): 1.6483
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1164.6594
Zero-point vibrational energy (Hartree): 0.158495
Internal energy at 0 K (Hartree): -385.845866
Internal energy at 298.15 K (Hartree): -385.837164
Enthalpy at 298.15 K (Hartree): -385.83622
Free energy at 298.15 K (Hartree): -385.878967
Heat capacity at 298.15 K (cal/mol K): 33.332
Atomization energy at 0 K (kcal/mol): -1885.2761169291
Atomization energy at 298.15 K (kcal/mol): -1896.7030558191
Atomization enthalpy at 298.15 K (kcal/mol): -1907.371963837
Atomization free energy at 298.15 K (kcal/mol): -1756.7923941611