Molecule SMILES: COC12CC1(NC2)C#C
Rotational constants A, B, C (GHz): 2.15502, 1.60512, 1.11302
Dipole moment mu (Debye): 1.4949
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1141.7979
Zero-point vibrational energy (Hartree): 0.145866
Internal energy at 0 K (Hartree): -401.848856
Internal energy at 298.15 K (Hartree): -401.839879
Enthalpy at 298.15 K (Hartree): -401.838935
Free energy at 298.15 K (Hartree): -401.882648
Heat capacity at 298.15 K (cal/mol K): 33.796
Atomization energy at 0 K (kcal/mol): -1738.5481974951
Atomization energy at 298.15 K (kcal/mol): -1748.9133911571
Atomization enthalpy at 298.15 K (kcal/mol): -1758.98930317
Atomization free energy at 298.15 K (kcal/mol): -1616.8754574131