Molecule SMILES: CC(C#C)C1CC(=N)O1
Rotational constants A, B, C (GHz): 2.60278, 1.25921, 1.05125
Dipole moment mu (Debye): 2.8301
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1210.1633
Zero-point vibrational energy (Hartree): 0.145959
Internal energy at 0 K (Hartree): -401.91939
Internal energy at 298.15 K (Hartree): -401.910301
Enthalpy at 298.15 K (Hartree): -401.909357
Free energy at 298.15 K (Hartree): -401.953489
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1782.8089173011
Atomization energy at 298.15 K (kcal/mol): -1793.1038299551
Atomization enthalpy at 298.15 K (kcal/mol): -1803.179741968
Atomization free energy at 298.15 K (kcal/mol): -1661.3288224821