Molecule SMILES: CC1(C#C)C2C3CC2N13
Rotational constants A, B, C (GHz): 3.39512, 1.51216, 1.20871
Dipole moment mu (Debye): 1.7014
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1052.184
Zero-point vibrational energy (Hartree): 0.146362
Internal energy at 0 K (Hartree): -364.679143
Internal energy at 298.15 K (Hartree): -364.671285
Enthalpy at 298.15 K (Hartree): -364.67034
Free energy at 298.15 K (Hartree): -364.71102
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1768.7276153411
Atomization energy at 298.15 K (kcal/mol): -1779.7956190831
Atomization enthalpy at 298.15 K (kcal/mol): -1789.870903587
Atomization free energy at 298.15 K (kcal/mol): -1646.1092191961