Molecule SMILES: CC1OC2CNC12C#C
Rotational constants A, B, C (GHz): 2.29999, 1.60567, 1.27296
Dipole moment mu (Debye): 1.9488
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1073.668
Zero-point vibrational energy (Hartree): 0.146476
Internal energy at 0 K (Hartree): -401.869455
Internal energy at 298.15 K (Hartree): -401.860946
Enthalpy at 298.15 K (Hartree): -401.860002
Free energy at 298.15 K (Hartree): -401.902336
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1751.4742553861
Atomization energy at 298.15 K (kcal/mol): -1762.13312326
Atomization enthalpy at 298.15 K (kcal/mol): -1772.209035273
Atomization free energy at 298.15 K (kcal/mol): -1629.229854605