Molecule SMILES: N=C1CN=C2OCCN12
Rotational constants A, B, C (GHz): 3.12437, 1.70687, 1.13005
Dipole moment mu (Debye): 2.3763
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1026.1054
Zero-point vibrational energy (Hartree): 0.128012
Internal energy at 0 K (Hartree): -434.098296
Internal energy at 298.15 K (Hartree): -434.091101
Enthalpy at 298.15 K (Hartree): -434.090157
Free energy at 298.15 K (Hartree): -434.130366
Heat capacity at 298.15 K (cal/mol K): 26.768
Atomization energy at 0 K (kcal/mol): -1597.865699767
Atomization energy at 298.15 K (kcal/mol): -1607.570753961
Atomization enthalpy at 298.15 K (kcal/mol): -1616.460673964
Atomization free energy at 298.15 K (kcal/mol): -1487.867137121