Molecule SMILES: CC1C2OCC(=NO)C12
Rotational constants A, B, C (GHz): 2.95551, 1.25603, 1.13263
Dipole moment mu (Debye): 0.8654
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1145.9541
Zero-point vibrational energy (Hartree): 0.146927
Internal energy at 0 K (Hartree): -439.030298
Internal energy at 298.15 K (Hartree): -439.021713
Enthalpy at 298.15 K (Hartree): -439.020769
Free energy at 298.15 K (Hartree): -439.063698
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1715.7288327101
Atomization energy at 298.15 K (kcal/mol): -1726.339382391
Atomization enthalpy at 298.15 K (kcal/mol): -1736.415294404
Atomization free energy at 298.15 K (kcal/mol): -1593.554085428