Molecule SMILES: O=C1CC2CC1OC=N2
Rotational constants A, B, C (GHz): 2.76805, 1.82866, 1.56426
Dipole moment mu (Debye): 2.2834
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 891.0645
Zero-point vibrational energy (Hartree): 0.127196
Internal energy at 0 K (Hartree): -437.921988
Internal energy at 298.15 K (Hartree): -437.915394
Enthalpy at 298.15 K (Hartree): -437.91445
Free energy at 298.15 K (Hartree): -437.952997
Heat capacity at 298.15 K (cal/mol K): 26.33
Atomization energy at 0 K (kcal/mol): -1648.1059528341
Atomization energy at 298.15 K (kcal/mol): -1658.188767446
Atomization enthalpy at 298.15 K (kcal/mol): -1667.078687449
Atomization free energy at 298.15 K (kcal/mol): -1537.8017933051