Molecule SMILES: CC1(CC#N)CC(=N)O1
Rotational constants A, B, C (GHz): 3.3631, 1.05271, 0.96449
Dipole moment mu (Debye): 3.6075
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1251.4257
Zero-point vibrational energy (Hartree): 0.134911
Internal energy at 0 K (Hartree): -418.031824
Internal energy at 298.15 K (Hartree): -418.023046
Enthalpy at 298.15 K (Hartree): -418.022101
Free energy at 298.15 K (Hartree): -418.065691
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1704.758092863
Atomization energy at 298.15 K (kcal/mol): -1714.3589805631
Atomization enthalpy at 298.15 K (kcal/mol): -1723.8412690621
Atomization free energy at 298.15 K (kcal/mol): -1589.5097899231