Molecule SMILES: N1C2C1C1N=COC21
Rotational constants A, B, C (GHz): 4.16468, 2.47446, 2.16585
Dipole moment mu (Debye): 3.0017
Isotropic polarizability alpha (Bohr^3): 59.58
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 664.1265
Zero-point vibrational energy (Hartree): 0.110295
Internal energy at 0 K (Hartree): -378.675325
Internal energy at 298.15 K (Hartree): -378.669908
Enthalpy at 298.15 K (Hartree): -378.668964
Free energy at 298.15 K (Hartree): -378.704636
Heat capacity at 298.15 K (cal/mol K): 21.896
Atomization energy at 0 K (kcal/mol): -1385.242432734
Atomization energy at 298.15 K (kcal/mol): -1394.286092442
Atomization enthalpy at 298.15 K (kcal/mol): -1401.990647944
Atomization free energy at 298.15 K (kcal/mol): -1289.633278967