Molecule SMILES: CC1NC(C)=CC1=NO
Rotational constants A, B, C (GHz): 2.38774, 1.31818, 0.90868
Dipole moment mu (Debye): 2.6669
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.1828
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1305.3081
Zero-point vibrational energy (Hartree): 0.158518
Internal energy at 0 K (Hartree): -419.194734
Internal energy at 298.15 K (Hartree): -419.18531
Enthalpy at 298.15 K (Hartree): -419.184366
Free energy at 298.15 K (Hartree): -419.228717
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -1806.642964139
Atomization energy at 298.15 K (kcal/mol): -1817.6155865131
Atomization enthalpy at 298.15 K (kcal/mol): -1828.284494531
Atomization free energy at 298.15 K (kcal/mol): -1678.0964904711