Molecule SMILES: CC12CC1C1(NC21)C#C
Rotational constants A, B, C (GHz): 3.4907, 1.19857, 1.1522
Dipole moment mu (Debye): 1.4305
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1152.9028
Zero-point vibrational energy (Hartree): 0.146013
Internal energy at 0 K (Hartree): -364.698601
Internal energy at 298.15 K (Hartree): -364.690308
Enthalpy at 298.15 K (Hartree): -364.689364
Free energy at 298.15 K (Hartree): -364.730944
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -1780.937685463
Atomization energy at 298.15 K (kcal/mol): -1791.7327227901
Atomization enthalpy at 298.15 K (kcal/mol): -1801.808634803
Atomization free energy at 298.15 K (kcal/mol): -1658.6117085121