Molecule SMILES: OCC1CC=CC1=NO
Rotational constants A, B, C (GHz): 1.83398, 1.77244, 0.94388
Dipole moment mu (Debye): 2.4707
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1215.2234
Zero-point vibrational energy (Hartree): 0.148083
Internal energy at 0 K (Hartree): -439.060043
Internal energy at 298.15 K (Hartree): -439.051466
Enthalpy at 298.15 K (Hartree): -439.050522
Free energy at 298.15 K (Hartree): -439.093558
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1734.3940879151
Atomization energy at 298.15 K (kcal/mol): -1745.009657668
Atomization enthalpy at 298.15 K (kcal/mol): -1755.085569681
Atomization free energy at 298.15 K (kcal/mol): -1612.291504168