Molecule SMILES: C1CC1CC#CCO
Rotational constants A, B, C (GHz): 7.95087, 0.67791, 0.65162
Dipole moment mu (Debye): 1.4309
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1714.3492
Zero-point vibrational energy (Hartree): 0.152329
Internal energy at 0 K (Hartree): -347.751345
Internal energy at 298.15 K (Hartree): -347.742038
Enthalpy at 298.15 K (Hartree): -347.741094
Free energy at 298.15 K (Hartree): -347.788621
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1729.8113896881
Atomization energy at 298.15 K (kcal/mol): -1739.96950538
Atomization enthalpy at 298.15 K (kcal/mol): -1750.0460449019
Atomization free energy at 298.15 K (kcal/mol): -1613.0746354