Molecule SMILES: CC1C2OC2C1=NO
Rotational constants A, B, C (GHz): 3.522, 1.83315, 1.3643
Dipole moment mu (Debye): 1.7424
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 891.6231
Zero-point vibrational energy (Hartree): 0.117305
Internal energy at 0 K (Hartree): -399.710753
Internal energy at 298.15 K (Hartree): -399.703247
Enthalpy at 298.15 K (Hartree): -399.702303
Free energy at 298.15 K (Hartree): -399.742412
Heat capacity at 298.15 K (cal/mol K): 28.026
Atomization energy at 0 K (kcal/mol): -1419.4021401671
Atomization energy at 298.15 K (kcal/mol): -1428.023486318
Atomization enthalpy at 298.15 K (kcal/mol): -1436.321037825
Atomization free energy at 298.15 K (kcal/mol): -1318.632979893