Molecule SMILES: CC12OC=NC1C1CC21
Rotational constants A, B, C (GHz): 2.37908, 2.16825, 1.6042
Dipole moment mu (Debye): 1.9644
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 910.2689
Zero-point vibrational energy (Hartree): 0.149161
Internal energy at 0 K (Hartree): -401.937548
Internal energy at 298.15 K (Hartree): -401.930421
Enthalpy at 298.15 K (Hartree): -401.929477
Free energy at 298.15 K (Hartree): -401.968644
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1794.203225723
Atomization energy at 298.15 K (kcal/mol): -1805.729311035
Atomization enthalpy at 298.15 K (kcal/mol): -1815.805223048
Atomization free energy at 298.15 K (kcal/mol): -1670.838721377