Molecule SMILES: CC1=NOC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.9066, 0.98206, 0.89678
Dipole moment mu (Debye): 2.1974
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1277.5948
Zero-point vibrational energy (Hartree): 0.112358
Internal energy at 0 K (Hartree): -453.929392
Internal energy at 298.15 K (Hartree): -453.921504
Enthalpy at 298.15 K (Hartree): -453.92056
Free energy at 298.15 K (Hartree): -453.962641
Heat capacity at 298.15 K (cal/mol K): 27.952
Atomization energy at 0 K (kcal/mol): -1504.147858126
Atomization energy at 298.15 K (kcal/mol): -1512.529495839
Atomization enthalpy at 298.15 K (kcal/mol): -1520.826419837
Atomization free energy at 298.15 K (kcal/mol): -1401.626692724