Molecule SMILES: CC(=NO)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.6261, 0.96077, 0.85235
Dipole moment mu (Debye): 2.7561
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1357.7753
Zero-point vibrational energy (Hartree): 0.134146
Internal energy at 0 K (Hartree): -455.105472
Internal energy at 298.15 K (Hartree): -455.096274
Enthalpy at 298.15 K (Hartree): -455.09533
Free energy at 298.15 K (Hartree): -455.140846
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1614.2970229321
Atomization energy at 298.15 K (kcal/mol): -1623.633729343
Atomization enthalpy at 298.15 K (kcal/mol): -1633.116645351
Atomization free energy at 298.15 K (kcal/mol): -1499.738352383