Molecule SMILES: CC1=CCC2OC12C#C
Rotational constants A, B, C (GHz): 2.47025, 1.67826, 1.15347
Dipole moment mu (Debye): 1.814
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1083.7681
Zero-point vibrational energy (Hartree): 0.134173
Internal energy at 0 K (Hartree): -384.651449
Internal energy at 298.15 K (Hartree): -384.643128
Enthalpy at 298.15 K (Hartree): -384.642184
Free energy at 298.15 K (Hartree): -384.683993
Heat capacity at 298.15 K (cal/mol K): 32.107
Atomization energy at 0 K (kcal/mol): -1763.6203195901
Atomization energy at 298.15 K (kcal/mol): -1773.5092339211
Atomization enthalpy at 298.15 K (kcal/mol): -1782.992149929
Atomization free energy at 298.15 K (kcal/mol): -1648.158036081