Molecule SMILES: COC12CC1NC2C#C
Rotational constants A, B, C (GHz): 2.1281, 1.61484, 1.11306
Dipole moment mu (Debye): 1.0194
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1139.5033
Zero-point vibrational energy (Hartree): 0.145699
Internal energy at 0 K (Hartree): -401.844051
Internal energy at 298.15 K (Hartree): -401.835086
Enthalpy at 298.15 K (Hartree): -401.834142
Free energy at 298.15 K (Hartree): -401.87782
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1735.53301675
Atomization energy at 298.15 K (kcal/mol): -1745.90574052
Atomization enthalpy at 298.15 K (kcal/mol): -1755.981652533
Atomization free energy at 298.15 K (kcal/mol): -1613.845843961