Molecule SMILES: CCC1OCC1=NO
Rotational constants A, B, C (GHz): 4.42626, 1.21216, 1.00665
Dipole moment mu (Debye): 1.0274
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1162.8623
Zero-point vibrational energy (Hartree): 0.140324
Internal energy at 0 K (Hartree): -400.937232
Internal energy at 298.15 K (Hartree): -400.928673
Enthalpy at 298.15 K (Hartree): -400.927728
Free energy at 298.15 K (Hartree): -400.970589
Heat capacity at 298.15 K (cal/mol K): 30.55
Atomization energy at 0 K (kcal/mol): -1561.1771310641
Atomization energy at 298.15 K (kcal/mol): -1570.914815726
Atomization enthalpy at 298.15 K (kcal/mol): -1580.397731734
Atomization free energy at 298.15 K (kcal/mol): -1448.1025193001