Molecule SMILES: COC1CC(C=C1)=NO
Rotational constants A, B, C (GHz): 5.60118, 0.82603, 0.74408
Dipole moment mu (Debye): 1.7304
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1502.2424
Zero-point vibrational energy (Hartree): 0.14671
Internal energy at 0 K (Hartree): -439.046281
Internal energy at 298.15 K (Hartree): -439.03729
Enthalpy at 298.15 K (Hartree): -439.036345
Free energy at 298.15 K (Hartree): -439.080606
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -1725.7583090571
Atomization energy at 298.15 K (kcal/mol): -1736.1140900841
Atomization enthalpy at 298.15 K (kcal/mol): -1746.189374588
Atomization free energy at 298.15 K (kcal/mol): -1604.1640076001