Molecule SMILES: N=C1CN=COCO1
Rotational constants A, B, C (GHz): 3.61947, 2.1104, 1.48623
Dipole moment mu (Debye): 2.9431
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 812.2427
Zero-point vibrational energy (Hartree): 0.109493
Internal energy at 0 K (Hartree): -415.862741
Internal energy at 298.15 K (Hartree): -415.856126
Enthalpy at 298.15 K (Hartree): -415.855182
Free energy at 298.15 K (Hartree): -415.893858
Heat capacity at 298.15 K (cal/mol K): 24.423
Atomization energy at 0 K (kcal/mol): -1366.171806715
Atomization energy at 298.15 K (kcal/mol): -1374.463083132
Atomization enthalpy at 298.15 K (kcal/mol): -1382.167638634
Atomization free energy at 298.15 K (kcal/mol): -1271.43991053