Molecule SMILES: CNc1ncco1
Rotational constants A, B, C (GHz): 7.77972, 2.09934, 1.67563
Dipole moment mu (Debye): 1.8321
Isotropic polarizability alpha (Bohr^3): 56.04
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 716.9014
Zero-point vibrational energy (Hartree): 0.103522
Internal energy at 0 K (Hartree): -340.663929
Internal energy at 298.15 K (Hartree): -340.657502
Enthalpy at 298.15 K (Hartree): -340.656558
Free energy at 298.15 K (Hartree): -340.694315
Heat capacity at 298.15 K (cal/mol K): 22.842
Atomization energy at 0 K (kcal/mol): -1281.939391118
Atomization energy at 298.15 K (kcal/mol): -1289.460086483
Atomization enthalpy at 298.15 K (kcal/mol): -1296.572273489
Atomization free energy at 298.15 K (kcal/mol): -1196.131927931