Molecule SMILES: CC(C)C(=NO)C1CN1
Rotational constants A, B, C (GHz): 1.94946, 1.33372, 0.97982
Dipole moment mu (Debye): 1.7574
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1321.2329
Zero-point vibrational energy (Hartree): 0.181281
Internal energy at 0 K (Hartree): -420.344463
Internal energy at 298.15 K (Hartree): -420.334264
Enthalpy at 298.15 K (Hartree): -420.33332
Free energy at 298.15 K (Hartree): -420.380257
Heat capacity at 298.15 K (cal/mol K): 37.271
Atomization energy at 0 K (kcal/mol): -1900.2566392861
Atomization energy at 298.15 K (kcal/mol): -1912.5200476731
Atomization enthalpy at 298.15 K (kcal/mol): -1924.3749477011
Atomization free energy at 298.15 K (kcal/mol): -1759.475622645