Molecule SMILES: OC1C(C#C)C1C1CC1
Rotational constants A, B, C (GHz): 2.42522, 1.24076, 1.01398
Dipole moment mu (Debye): 1.042
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1254.6808
Zero-point vibrational energy (Hartree): 0.157143
Internal energy at 0 K (Hartree): -385.821558
Internal energy at 298.15 K (Hartree): -385.812152
Enthalpy at 298.15 K (Hartree): -385.811208
Free energy at 298.15 K (Hartree): -385.85623
Heat capacity at 298.15 K (cal/mol K): 35.118
Atomization energy at 0 K (kcal/mol): -1870.022628157
Atomization energy at 298.15 K (kcal/mol): -1881.0078007111
Atomization enthalpy at 298.15 K (kcal/mol): -1891.676708729
Atomization free energy at 298.15 K (kcal/mol): -1742.5247220281