Molecule SMILES: CC1CC1OCCC#C
Rotational constants A, B, C (GHz): 4.98074, 0.6262, 0.59237
Dipole moment mu (Debye): 0.9125
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1909.1209
Zero-point vibrational energy (Hartree): 0.179602
Internal energy at 0 K (Hartree): -387.035909
Internal energy at 298.15 K (Hartree): -387.025569
Enthalpy at 298.15 K (Hartree): -387.024624
Free energy at 298.15 K (Hartree): -387.072212
Heat capacity at 298.15 K (cal/mol K): 37.28
Atomization energy at 0 K (kcal/mol): -2004.1871899021
Atomization energy at 298.15 K (kcal/mol): -2016.3633745381
Atomization enthalpy at 298.15 K (kcal/mol): -2028.217647057
Atomization free energy at 298.15 K (kcal/mol): -1864.34178918