Molecule SMILES: C1COCC(=NO)C=C1
Rotational constants A, B, C (GHz): 3.13468, 1.20622, 0.91115
Dipole moment mu (Debye): 1.5017
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1257.8877
Zero-point vibrational energy (Hartree): 0.148873
Internal energy at 0 K (Hartree): -439.044798
Internal energy at 298.15 K (Hartree): -439.036642
Enthalpy at 298.15 K (Hartree): -439.035698
Free energy at 298.15 K (Hartree): -439.077703
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -1724.82771321
Atomization energy at 298.15 K (kcal/mol): -1735.707464252
Atomization enthalpy at 298.15 K (kcal/mol): -1745.783376265
Atomization free energy at 298.15 K (kcal/mol): -1602.342348973