Molecule SMILES: CN1C(CCO)C1C#C
Rotational constants A, B, C (GHz): 2.494, 0.96563, 0.85033
Dipole moment mu (Debye): 1.2099
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1447.1791
Zero-point vibrational energy (Hartree): 0.168114
Internal energy at 0 K (Hartree): -403.072086
Internal energy at 298.15 K (Hartree): -403.061756
Enthalpy at 298.15 K (Hartree): -403.060812
Free energy at 298.15 K (Hartree): -403.107696
Heat capacity at 298.15 K (cal/mol K): 37.322
Atomization energy at 0 K (kcal/mol): -1878.284411651
Atomization energy at 298.15 K (kcal/mol): -1889.577691124
Atomization enthalpy at 298.15 K (kcal/mol): -1900.839595147
Atomization free energy at 298.15 K (kcal/mol): -1744.381521159