Molecule SMILES: N=C1NCC11CO1
Rotational constants A, B, C (GHz): 4.38606, 2.79551, 1.95569
Dipole moment mu (Debye): 3.8807
Isotropic polarizability alpha (Bohr^3): 56.5
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 651.9723
Zero-point vibrational energy (Hartree): 0.102214
Internal energy at 0 K (Hartree): -340.594424
Internal energy at 298.15 K (Hartree): -340.588205
Enthalpy at 298.15 K (Hartree): -340.587261
Free energy at 298.15 K (Hartree): -340.624335
Heat capacity at 298.15 K (cal/mol K): 23.089
Atomization energy at 0 K (kcal/mol): -1238.324378073
Atomization energy at 298.15 K (kcal/mol): -1245.97559531
Atomization enthalpy at 298.15 K (kcal/mol): -1253.087782316
Atomization free energy at 298.15 K (kcal/mol): -1152.218848111