Molecule SMILES: CC1(C)CC2NC12C#C
Rotational constants A, B, C (GHz): 2.26597, 1.57436, 1.26369
Dipole moment mu (Debye): 1.2653
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1112.3741
Zero-point vibrational energy (Hartree): 0.169078
Internal energy at 0 K (Hartree): -365.945878
Internal energy at 298.15 K (Hartree): -365.936724
Enthalpy at 298.15 K (Hartree): -365.93578
Free energy at 298.15 K (Hartree): -365.97894
Heat capacity at 298.15 K (cal/mol K): 36.018
Atomization energy at 0 K (kcal/mol): -1935.763608542
Atomization energy at 298.15 K (kcal/mol): -1947.7954661081
Atomization enthalpy at 298.15 K (kcal/mol): -1959.057370131
Atomization free energy at 298.15 K (kcal/mol): -1800.5178487901