Molecule SMILES: CNC1=COC(=N)O1
Rotational constants A, B, C (GHz): 4.97711, 1.50304, 1.19104
Dipole moment mu (Debye): 4.5427
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 970.2559
Zero-point vibrational energy (Hartree): 0.107616
Internal energy at 0 K (Hartree): -415.863681
Internal energy at 298.15 K (Hartree): -415.856266
Enthalpy at 298.15 K (Hartree): -415.855322
Free energy at 298.15 K (Hartree): -415.895694
Heat capacity at 298.15 K (cal/mol K): 26.871
Atomization energy at 0 K (kcal/mol): -1366.761665175
Atomization energy at 298.15 K (kcal/mol): -1374.550934392
Atomization enthalpy at 298.15 K (kcal/mol): -1382.255489894
Atomization free energy at 298.15 K (kcal/mol): -1272.592017054