Molecule SMILES: C(=O)c1nnon1
Rotational constants A, B, C (GHz): 9.0057, 2.09229, 1.69783
Dipole moment mu (Debye): 1.4031
Isotropic polarizability alpha (Bohr^3): 42.8
HOMO energy (Hartree): -0.2995
LUMO energy (Hartree): -0.1159
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 631.3044
Zero-point vibrational energy (Hartree): 0.042335
Internal energy at 0 K (Hartree): -391.370332
Internal energy at 298.15 K (Hartree): -391.364933
Enthalpy at 298.15 K (Hartree): -391.363989
Free energy at 298.15 K (Hartree): -391.399878
Heat capacity at 298.15 K (cal/mol K): 17.853
Atomization energy at 0 K (kcal/mol): -813.109846966
Atomization energy at 298.15 K (kcal/mol): -816.831602845
Atomization enthalpy at 298.15 K (kcal/mol): -820.978809826
Atomization free energy at 298.15 K (kcal/mol): -759.638550058