Molecule SMILES: CNC1(COC1)C#C
Rotational constants A, B, C (GHz): 2.61264, 1.94735, 1.38494
Dipole moment mu (Debye): 1.2387
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 948.0866
Zero-point vibrational energy (Hartree): 0.140674
Internal energy at 0 K (Hartree): -363.784742
Internal energy at 298.15 K (Hartree): -363.776231
Enthalpy at 298.15 K (Hartree): -363.775287
Free energy at 298.15 K (Hartree): -363.817821
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1602.164136417
Atomization energy at 298.15 K (kcal/mol): -1611.93256902
Atomization enthalpy at 298.15 K (kcal/mol): -1621.416112537
Atomization free energy at 298.15 K (kcal/mol): -1489.171100823