Molecule SMILES: CCC1OC=NC1C
Rotational constants A, B, C (GHz): 3.28052, 1.7188, 1.24083
Dipole moment mu (Debye): 1.7569
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1020.2906
Zero-point vibrational energy (Hartree): 0.166041
Internal energy at 0 K (Hartree): -365.089042
Internal energy at 298.15 K (Hartree): -365.080722
Enthalpy at 298.15 K (Hartree): -365.079778
Free energy at 298.15 K (Hartree): -365.122488
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1792.7725052031
Atomization energy at 298.15 K (kcal/mol): -1804.437897513
Atomization enthalpy at 298.15 K (kcal/mol): -1815.10743304
Atomization free energy at 298.15 K (kcal/mol): -1666.63880364