Molecule SMILES: C#CC1COC2CCC12
Rotational constants A, B, C (GHz): 2.95841, 1.43048, 1.12869
Dipole moment mu (Debye): 1.0198
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1111.6862
Zero-point vibrational energy (Hartree): 0.160148
Internal energy at 0 K (Hartree): -385.851436
Internal energy at 298.15 K (Hartree): -385.843443
Enthalpy at 298.15 K (Hartree): -385.842498
Free energy at 298.15 K (Hartree): -385.884271
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1888.771342059
Atomization energy at 298.15 K (kcal/mol): -1900.64318483
Atomization enthalpy at 298.15 K (kcal/mol): -1911.311465339
Atomization free energy at 298.15 K (kcal/mol): -1760.1207018971