Molecule SMILES: CC1CC(C1)C#CCO
Rotational constants A, B, C (GHz): 6.4227, 0.54031, 0.5351
Dipole moment mu (Debye): 2.11
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 2122.1073
Zero-point vibrational energy (Hartree): 0.181318
Internal energy at 0 K (Hartree): -387.049605
Internal energy at 298.15 K (Hartree): -387.039342
Enthalpy at 298.15 K (Hartree): -387.038397
Free energy at 298.15 K (Hartree): -387.087133
Heat capacity at 298.15 K (cal/mol K): 36.502
Atomization energy at 0 K (kcal/mol): -2012.7815531661
Atomization energy at 298.15 K (kcal/mol): -2025.0060559951
Atomization enthalpy at 298.15 K (kcal/mol): -2036.860328514
Atomization free energy at 298.15 K (kcal/mol): -1873.7048509691