Molecule SMILES: O=C1C2CN(C2)C1C#C
Rotational constants A, B, C (GHz): 2.70602, 1.68054, 1.27135
Dipole moment mu (Debye): 2.1161
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 996.9753
Zero-point vibrational energy (Hartree): 0.124788
Internal energy at 0 K (Hartree): -400.685044
Internal energy at 298.15 K (Hartree): -400.677705
Enthalpy at 298.15 K (Hartree): -400.676761
Free energy at 298.15 K (Hartree): -400.71682
Heat capacity at 298.15 K (cal/mol K): 28.872
Atomization energy at 0 K (kcal/mol): -1636.097313101
Atomization energy at 298.15 K (kcal/mol): -1645.7132610171
Atomization enthalpy at 298.15 K (kcal/mol): -1654.60318102
Atomization free energy at 298.15 K (kcal/mol): -1526.530476647