Molecule SMILES: N=C1ON=C(O1)N1CC1
Rotational constants A, B, C (GHz): 5.17042, 1.11161, 0.95556
Dipole moment mu (Debye): 3.7464
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1172.907
Zero-point vibrational energy (Hartree): 0.101399
Internal energy at 0 K (Hartree): -469.958544
Internal energy at 298.15 K (Hartree): -469.951244
Enthalpy at 298.15 K (Hartree): -469.9503
Free energy at 298.15 K (Hartree): -469.990951
Heat capacity at 298.15 K (cal/mol K): 26.792
Atomization energy at 0 K (kcal/mol): -1373.83682915
Atomization energy at 298.15 K (kcal/mol): -1381.698261902
Atomization enthalpy at 298.15 K (kcal/mol): -1389.402189895
Atomization free energy at 298.15 K (kcal/mol): -1277.164675137