Molecule SMILES: CC(CO)N1C=NC=N1
Rotational constants A, B, C (GHz): 3.79516, 1.03462, 0.88449
Dipole moment mu (Debye): 2.5201
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1303.5949
Zero-point vibrational energy (Hartree): 0.149204
Internal energy at 0 K (Hartree): -435.28647
Internal energy at 298.15 K (Hartree): -435.277756
Enthalpy at 298.15 K (Hartree): -435.276812
Free energy at 298.15 K (Hartree): -435.320748
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1715.6039584191
Atomization energy at 298.15 K (kcal/mol): -1726.13293193
Atomization enthalpy at 298.15 K (kcal/mol): -1736.208843943
Atomization free energy at 298.15 K (kcal/mol): -1593.619973873