Molecule SMILES: CC1OC2(CNC12)C#C
Rotational constants A, B, C (GHz): 3.11792, 1.36756, 1.1174
Dipole moment mu (Debye): 2.3424
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1129.0705
Zero-point vibrational energy (Hartree): 0.146482
Internal energy at 0 K (Hartree): -401.867882
Internal energy at 298.15 K (Hartree): -401.859404
Enthalpy at 298.15 K (Hartree): -401.85846
Free energy at 298.15 K (Hartree): -401.900746
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -1750.4871837291
Atomization energy at 298.15 K (kcal/mol): -1761.165504382
Atomization enthalpy at 298.15 K (kcal/mol): -1771.241416395
Atomization free energy at 298.15 K (kcal/mol): -1628.232115295