Molecule SMILES: CC1NC(C)C1=NO
Rotational constants A, B, C (GHz): 2.65005, 1.82754, 1.22921
Dipole moment mu (Debye): 1.0611
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1025.0429
Zero-point vibrational energy (Hartree): 0.152368
Internal energy at 0 K (Hartree): -381.06199
Internal energy at 298.15 K (Hartree): -381.053177
Enthalpy at 298.15 K (Hartree): -381.052233
Free energy at 298.15 K (Hartree): -381.095177
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1627.192960391
Atomization energy at 298.15 K (kcal/mol): -1637.6598105111
Atomization enthalpy at 298.15 K (kcal/mol): -1647.736350033
Atomization free energy at 298.15 K (kcal/mol): -1507.274107964