Molecule SMILES: C1N=C2COCC3C1N23
Rotational constants A, B, C (GHz): 3.15984, 1.94238, 1.55865
Dipole moment mu (Debye): 1.9981
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 876.5609
Zero-point vibrational energy (Hartree): 0.140075
Internal energy at 0 K (Hartree): -417.967384
Internal energy at 298.15 K (Hartree): -417.961055
Enthalpy at 298.15 K (Hartree): -417.960111
Free energy at 298.15 K (Hartree): -417.997824
Heat capacity at 298.15 K (cal/mol K): 25.925
Atomization energy at 0 K (kcal/mol): -1664.321412903
Atomization energy at 298.15 K (kcal/mol): -1675.459070144
Atomization enthalpy at 298.15 K (kcal/mol): -1684.941986152
Atomization free energy at 298.15 K (kcal/mol): -1546.92263662