Molecule SMILES: CC1(CCC(=N)O1)C#C
Rotational constants A, B, C (GHz): 2.5607, 1.32028, 1.23111
Dipole moment mu (Debye): 3.0918
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1129.9842
Zero-point vibrational energy (Hartree): 0.146601
Internal energy at 0 K (Hartree): -401.944669
Internal energy at 298.15 K (Hartree): -401.935928
Enthalpy at 298.15 K (Hartree): -401.934984
Free energy at 298.15 K (Hartree): -401.977905
Heat capacity at 298.15 K (cal/mol K): 33.514
Atomization energy at 0 K (kcal/mol): -1798.671717312
Atomization energy at 298.15 K (kcal/mol): -1809.185003098
Atomization enthalpy at 298.15 K (kcal/mol): -1819.260915111
Atomization free energy at 298.15 K (kcal/mol): -1676.6500822261