Molecule SMILES: CC1(COC(=N1)C#C)C
Rotational constants A, B, C (GHz): 3.60443, 1.06931, 1.00899
Dipole moment mu (Debye): 1.1902
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1260.1152
Zero-point vibrational energy (Hartree): 0.145672
Internal energy at 0 K (Hartree): -401.939131
Internal energy at 298.15 K (Hartree): -401.929952
Enthalpy at 298.15 K (Hartree): -401.929008
Free energy at 298.15 K (Hartree): -401.973471
Heat capacity at 298.15 K (cal/mol K): 34.035
Atomization energy at 0 K (kcal/mol): -1795.19657247
Atomization energy at 298.15 K (kcal/mol): -1805.435009314
Atomization enthalpy at 298.15 K (kcal/mol): -1815.510921327
Atomization free energy at 298.15 K (kcal/mol): -1673.8677073201