Molecule SMILES: C#CC12CC1C1CN21
Rotational constants A, B, C (GHz): 4.74581, 1.74961, 1.5356
Dipole moment mu (Debye): 1.9608
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 842.1467
Zero-point vibrational energy (Hartree): 0.118022
Internal energy at 0 K (Hartree): -325.399177
Internal energy at 298.15 K (Hartree): -325.39245
Enthalpy at 298.15 K (Hartree): -325.391506
Free energy at 298.15 K (Hartree): -325.429666
Heat capacity at 298.15 K (cal/mol K): 27.067
Atomization energy at 0 K (kcal/mol): -1497.2371015091
Atomization energy at 298.15 K (kcal/mol): -1506.3485321891
Atomization enthalpy at 298.15 K (kcal/mol): -1514.646083696
Atomization free energy at 298.15 K (kcal/mol): -1396.2458030491