Molecule SMILES: CC1CC1CC#C
Rotational constants A, B, C (GHz): 6.76382, 1.38899, 1.26142
Dipole moment mu (Debye): 0.8682
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 972.4627
Zero-point vibrational energy (Hartree): 0.146815
Internal energy at 0 K (Hartree): -272.539058
Internal energy at 298.15 K (Hartree): -272.531105
Enthalpy at 298.15 K (Hartree): -272.530161
Free energy at 298.15 K (Hartree): -272.571238
Heat capacity at 298.15 K (cal/mol K): 29.187
Atomization energy at 0 K (kcal/mol): -1637.123290316
Atomization energy at 298.15 K (kcal/mol): -1647.2425004501
Atomization enthalpy at 298.15 K (kcal/mol): -1656.726671476
Atomization free energy at 298.15 K (kcal/mol): -1526.571892241