Molecule SMILES: CC1C2NC2(C)C1C#C
Rotational constants A, B, C (GHz): 2.09612, 1.67978, 1.14089
Dipole moment mu (Debye): 2.1791
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1159.4909
Zero-point vibrational energy (Hartree): 0.169205
Internal energy at 0 K (Hartree): -365.943115
Internal energy at 298.15 K (Hartree): -365.933792
Enthalpy at 298.15 K (Hartree): -365.932848
Free energy at 298.15 K (Hartree): -365.976671
Heat capacity at 298.15 K (cal/mol K): 35.737
Atomization energy at 0 K (kcal/mol): -1934.029801175
Atomization energy at 298.15 K (kcal/mol): -1945.95560972
Atomization enthalpy at 298.15 K (kcal/mol): -1957.217513743
Atomization free energy at 298.15 K (kcal/mol): -1799.094030869