Molecule SMILES: CC1C(C#C)C1C1CC1
Rotational constants A, B, C (GHz): 2.26998, 1.23089, 0.98954
Dipole moment mu (Debye): 0.7823
Isotropic polarizability alpha (Bohr^3): 89.75
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1317.2594
Zero-point vibrational energy (Hartree): 0.180811
Internal energy at 0 K (Hartree): -349.898166
Internal energy at 298.15 K (Hartree): -349.888464
Enthalpy at 298.15 K (Hartree): -349.88752
Free energy at 298.15 K (Hartree): -349.933075
Heat capacity at 298.15 K (cal/mol K): 36.477
Atomization energy at 0 K (kcal/mol): -2054.428070478
Atomization energy at 298.15 K (kcal/mol): -2067.0052333651
Atomization enthalpy at 298.15 K (kcal/mol): -2078.860133393
Atomization free energy at 298.15 K (kcal/mol): -1913.963945882