Molecule SMILES: CCC1(C)CC(C1)C#C
Rotational constants A, B, C (GHz): 3.60145, 0.87825, 0.82705
Dipole moment mu (Debye): 0.9651
Isotropic polarizability alpha (Bohr^3): 92.86
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1519.7467
Zero-point vibrational energy (Hartree): 0.203553
Internal energy at 0 K (Hartree): -351.123649
Internal energy at 298.15 K (Hartree): -351.113423
Enthalpy at 298.15 K (Hartree): -351.112479
Free energy at 298.15 K (Hartree): -351.158555
Heat capacity at 298.15 K (cal/mol K): 39.08
Atomization energy at 0 K (kcal/mol): -2195.578062411
Atomization energy at 298.15 K (kcal/mol): -2209.6035160701
Atomization enthalpy at 298.15 K (kcal/mol): -2222.644408108
Atomization free energy at 298.15 K (kcal/mol): -2041.741093516