Molecule SMILES: CN1C2C1C1N=COC21
Rotational constants A, B, C (GHz): 3.43094, 1.49827, 1.46961
Dipole moment mu (Debye): 2.6853
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 966.9798
Zero-point vibrational energy (Hartree): 0.13764
Internal energy at 0 K (Hartree): -417.959546
Internal energy at 298.15 K (Hartree): -417.952632
Enthalpy at 298.15 K (Hartree): -417.951687
Free energy at 298.15 K (Hartree): -417.990664
Heat capacity at 298.15 K (cal/mol K): 27.55
Atomization energy at 0 K (kcal/mol): -1659.402997361
Atomization energy at 298.15 K (kcal/mol): -1670.173561837
Atomization enthalpy at 298.15 K (kcal/mol): -1679.655850336
Atomization free energy at 298.15 K (kcal/mol): -1542.42967218