Molecule SMILES: C1CC(=NO)CC1=NO
Rotational constants A, B, C (GHz): 2.89982, 1.08554, 0.81301
Dipole moment mu (Debye): 0.2856
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1346.8455
Zero-point vibrational energy (Hartree): 0.134974
Internal energy at 0 K (Hartree): -455.080627
Internal energy at 298.15 K (Hartree): -455.07196
Enthalpy at 298.15 K (Hartree): -455.071015
Free energy at 298.15 K (Hartree): -455.114246
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1598.7065618271
Atomization energy at 298.15 K (kcal/mol): -1608.376475517
Atomization enthalpy at 298.15 K (kcal/mol): -1617.858764016
Atomization free energy at 298.15 K (kcal/mol): -1483.046612983