Molecule SMILES: CN(C)Cc1cnon1
Rotational constants A, B, C (GHz): 4.32325, 0.89937, 0.88667
Dipole moment mu (Debye): 3.9347
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1374.521
Zero-point vibrational energy (Hartree): 0.147208
Internal energy at 0 K (Hartree): -435.210845
Internal energy at 298.15 K (Hartree): -435.20214
Enthalpy at 298.15 K (Hartree): -435.201196
Free energy at 298.15 K (Hartree): -435.245065
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1668.148590294
Atomization energy at 298.15 K (kcal/mol): -1678.683211386
Atomization enthalpy at 298.15 K (kcal/mol): -1688.759123399
Atomization free energy at 298.15 K (kcal/mol): -1546.128210226