Molecule SMILES: CC12COC1CC2=NO
Rotational constants A, B, C (GHz): 2.77126, 1.31962, 1.09468
Dipole moment mu (Debye): 1.417
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1152.7064
Zero-point vibrational energy (Hartree): 0.146073
Internal energy at 0 K (Hartree): -439.010133
Internal energy at 298.15 K (Hartree): -439.001481
Enthalpy at 298.15 K (Hartree): -439.000537
Free energy at 298.15 K (Hartree): -439.043474
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1703.0751137251
Atomization energy at 298.15 K (kcal/mol): -1713.6436203031
Atomization enthalpy at 298.15 K (kcal/mol): -1723.719532316
Atomization free energy at 298.15 K (kcal/mol): -1580.8633434121