Molecule SMILES: CC1(CCC1)C#C
Rotational constants A, B, C (GHz): 4.39611, 2.08442, 1.84681
Dipole moment mu (Debye): 0.7015
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 773.3296
Zero-point vibrational energy (Hartree): 0.147293
Internal energy at 0 K (Hartree): -272.5445
Internal energy at 298.15 K (Hartree): -272.537007
Enthalpy at 298.15 K (Hartree): -272.536062
Free energy at 298.15 K (Hartree): -272.575493
Heat capacity at 298.15 K (cal/mol K): 28.617
Atomization energy at 0 K (kcal/mol): -1640.538194294
Atomization energy at 298.15 K (kcal/mol): -1650.9460585681
Atomization enthalpy at 298.15 K (kcal/mol): -1660.429602085
Atomization free energy at 298.15 K (kcal/mol): -1529.241943036