Molecule SMILES: CCC1COCC1=NO
Rotational constants A, B, C (GHz): 1.85537, 1.57275, 0.95597
Dipole moment mu (Debye): 1.026
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1274.8802
Zero-point vibrational energy (Hartree): 0.170334
Internal energy at 0 K (Hartree): -440.252006
Internal energy at 298.15 K (Hartree): -440.242693
Enthalpy at 298.15 K (Hartree): -440.241749
Free energy at 298.15 K (Hartree): -440.286337
Heat capacity at 298.15 K (cal/mol K): 34.382
Atomization energy at 0 K (kcal/mol): -1854.5099781681
Atomization energy at 298.15 K (kcal/mol): -1866.440806785
Atomization enthalpy at 298.15 K (kcal/mol): -1877.7027108081
Atomization free energy at 298.15 K (kcal/mol): -1719.5484799931