Molecule SMILES: CC1(C)CC1OCC#C
Rotational constants A, B, C (GHz): 4.2183, 0.75671, 0.70755
Dipole moment mu (Debye): 1.1419
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1666.9371
Zero-point vibrational energy (Hartree): 0.178459
Internal energy at 0 K (Hartree): -387.03389
Internal energy at 298.15 K (Hartree): -387.023416
Enthalpy at 298.15 K (Hartree): -387.022472
Free energy at 298.15 K (Hartree): -387.069651
Heat capacity at 298.15 K (cal/mol K): 38.379
Atomization energy at 0 K (kcal/mol): -2002.920249231
Atomization energy at 298.15 K (kcal/mol): -2015.0123476611
Atomization enthalpy at 298.15 K (kcal/mol): -2026.867247689
Atomization free energy at 298.15 K (kcal/mol): -1862.7347386311