Molecule SMILES: CCN1C(=N)ON=C1O
Rotational constants A, B, C (GHz): 2.08172, 1.87077, 1.06293
Dipole moment mu (Debye): 3.227
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1101.8224
Zero-point vibrational energy (Hartree): 0.124442
Internal energy at 0 K (Hartree): -471.205824
Internal energy at 298.15 K (Hartree): -471.197304
Enthalpy at 298.15 K (Hartree): -471.19636
Free energy at 298.15 K (Hartree): -471.239577
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1528.664634756
Atomization energy at 298.15 K (kcal/mol): -1537.537612016
Atomization enthalpy at 298.15 K (kcal/mol): -1546.4275320191
Atomization free energy at 298.15 K (kcal/mol): -1419.466146085