Molecule SMILES: CC1CCC1(C)CC#C
Rotational constants A, B, C (GHz): 3.0258, 1.03138, 0.95031
Dipole moment mu (Debye): 0.7055
Isotropic polarizability alpha (Bohr^3): 91.25
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1379.3505
Zero-point vibrational energy (Hartree): 0.203515
Internal energy at 0 K (Hartree): -351.123064
Internal energy at 298.15 K (Hartree): -351.112895
Enthalpy at 298.15 K (Hartree): -351.111951
Free energy at 298.15 K (Hartree): -351.157717
Heat capacity at 298.15 K (cal/mol K): 39.037
Atomization energy at 0 K (kcal/mol): -2195.210969646
Atomization energy at 298.15 K (kcal/mol): -2209.2721913181
Atomization enthalpy at 298.15 K (kcal/mol): -2222.313083356
Atomization free energy at 298.15 K (kcal/mol): -2041.2152409741