Molecule SMILES: N=C1NC2COC12
Rotational constants A, B, C (GHz): 5.6421, 2.66978, 2.14713
Dipole moment mu (Debye): 4.0159
Isotropic polarizability alpha (Bohr^3): 55.73
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 612.2249
Zero-point vibrational energy (Hartree): 0.103431
Internal energy at 0 K (Hartree): -340.590431
Internal energy at 298.15 K (Hartree): -340.584778
Enthalpy at 298.15 K (Hartree): -340.583834
Free energy at 298.15 K (Hartree): -340.619779
Heat capacity at 298.15 K (cal/mol K): 21.441
Atomization energy at 0 K (kcal/mol): -1235.818734636
Atomization energy at 298.15 K (kcal/mol): -1243.825121967
Atomization enthalpy at 298.15 K (kcal/mol): -1250.937308973
Atomization free energy at 298.15 K (kcal/mol): -1149.359917107