Molecule SMILES: O=C1OC=NC1C1CC1
Rotational constants A, B, C (GHz): 3.12874, 1.3669, 1.00517
Dipole moment mu (Debye): 1.7027
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1140.0021
Zero-point vibrational energy (Hartree): 0.125114
Internal energy at 0 K (Hartree): -437.916147
Internal energy at 298.15 K (Hartree): -437.908524
Enthalpy at 298.15 K (Hartree): -437.90758
Free energy at 298.15 K (Hartree): -437.949156
Heat capacity at 298.15 K (cal/mol K): 28.152
Atomization energy at 0 K (kcal/mol): -1644.4406727651
Atomization energy at 298.15 K (kcal/mol): -1653.877780616
Atomization enthalpy at 298.15 K (kcal/mol): -1662.767700619
Atomization free energy at 298.15 K (kcal/mol): -1535.391531236