Molecule SMILES: CCNC1=COC(=N)O1
Rotational constants A, B, C (GHz): 4.55976, 0.88599, 0.76175
Dipole moment mu (Debye): 4.5779
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1481.3176
Zero-point vibrational energy (Hartree): 0.135893
Internal energy at 0 K (Hartree): -455.155496
Internal energy at 298.15 K (Hartree): -455.146778
Enthalpy at 298.15 K (Hartree): -455.145834
Free energy at 298.15 K (Hartree): -455.189795
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1645.6875331481
Atomization energy at 298.15 K (kcal/mol): -1655.325443879
Atomization enthalpy at 298.15 K (kcal/mol): -1664.808359887
Atomization free energy at 298.15 K (kcal/mol): -1530.454290424