Molecule SMILES: OC1CN2C(C#C)C12
Rotational constants A, B, C (GHz): 3.07365, 2.10757, 1.62057
Dipole moment mu (Debye): 1.8846
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 822.6575
Zero-point vibrational energy (Hartree): 0.11794
Internal energy at 0 K (Hartree): -362.566714
Internal energy at 298.15 K (Hartree): -362.559289
Enthalpy at 298.15 K (Hartree): -362.558344
Free energy at 298.15 K (Hartree): -362.598129
Heat capacity at 298.15 K (cal/mol K): 28.235
Atomization energy at 0 K (kcal/mol): -1465.692224079
Atomization energy at 298.15 K (kcal/mol): -1474.365025968
Atomization enthalpy at 298.15 K (kcal/mol): -1482.661949966
Atomization free energy at 298.15 K (kcal/mol): -1365.025975281