Molecule SMILES: CC1(CC1C#C)C1CC1
Rotational constants A, B, C (GHz): 3.46797, 0.97127, 0.94577
Dipole moment mu (Debye): 0.9212
Isotropic polarizability alpha (Bohr^3): 90.5
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1365.3358
Zero-point vibrational energy (Hartree): 0.180729
Internal energy at 0 K (Hartree): -349.898518
Internal energy at 298.15 K (Hartree): -349.888994
Enthalpy at 298.15 K (Hartree): -349.88805
Free energy at 298.15 K (Hartree): -349.932796
Heat capacity at 298.15 K (cal/mol K): 36.752
Atomization energy at 0 K (kcal/mol): -2054.6489536461
Atomization energy at 298.15 K (kcal/mol): -2067.3378131351
Atomization enthalpy at 298.15 K (kcal/mol): -2079.192713163
Atomization free energy at 298.15 K (kcal/mol): -1913.7888708711