Molecule SMILES: OC1CN2CC2C1C#C
Rotational constants A, B, C (GHz): 2.78172, 1.52824, 1.24732
Dipole moment mu (Debye): 1.9053
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1044.9105
Zero-point vibrational energy (Hartree): 0.148193
Internal energy at 0 K (Hartree): -401.891069
Internal energy at 298.15 K (Hartree): -401.883051
Enthalpy at 298.15 K (Hartree): -401.882106
Free energy at 298.15 K (Hartree): -401.923286
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1765.037234912
Atomization energy at 298.15 K (kcal/mol): -1776.004209705
Atomization enthalpy at 298.15 K (kcal/mol): -1786.079494209
Atomization free energy at 298.15 K (kcal/mol): -1642.376168155