Molecule SMILES: N=C1OC2C1CC21CO1
Rotational constants A, B, C (GHz): 4.105, 1.24493, 1.14745
Dipole moment mu (Debye): 1.0316
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1070.8648
Zero-point vibrational energy (Hartree): 0.124493
Internal energy at 0 K (Hartree): -437.83941
Internal energy at 298.15 K (Hartree): -437.832179
Enthalpy at 298.15 K (Hartree): -437.831235
Free energy at 298.15 K (Hartree): -437.871383
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1596.287514632
Atomization energy at 298.15 K (kcal/mol): -1605.9706060111
Atomization enthalpy at 298.15 K (kcal/mol): -1614.860526014
Atomization free energy at 298.15 K (kcal/mol): -1486.588273779