Molecule SMILES: CC(C)C1NCC1=NO
Rotational constants A, B, C (GHz): 2.64386, 1.1161, 0.82463
Dipole moment mu (Debye): 1.0319
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1425.8243
Zero-point vibrational energy (Hartree): 0.180979
Internal energy at 0 K (Hartree): -420.346838
Internal energy at 298.15 K (Hartree): -420.336854
Enthalpy at 298.15 K (Hartree): -420.33591
Free energy at 298.15 K (Hartree): -420.381748
Heat capacity at 298.15 K (cal/mol K): 36.971
Atomization energy at 0 K (kcal/mol): -1901.746973161
Atomization energy at 298.15 K (kcal/mol): -1914.1452959831
Atomization enthalpy at 298.15 K (kcal/mol): -1926.0001960111
Atomization free energy at 298.15 K (kcal/mol): -1760.4112385641