Molecule SMILES: CC12C3CC1C3C2C#C
Rotational constants A, B, C (GHz): 3.13336, 1.42099, 1.20035
Dipole moment mu (Debye): 0.7386
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1096.08
Zero-point vibrational energy (Hartree): 0.158312
Internal energy at 0 K (Hartree): -348.65289
Internal energy at 298.15 K (Hartree): -348.644839
Enthalpy at 298.15 K (Hartree): -348.643895
Free energy at 298.15 K (Hartree): -348.685092
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1900.8577929081
Atomization energy at 298.15 K (kcal/mol): -1912.6938676661
Atomization enthalpy at 298.15 K (kcal/mol): -1923.362775684
Atomization free energy at 298.15 K (kcal/mol): -1772.0659632211