Molecule SMILES: CN(C)Cc1ncon1
Rotational constants A, B, C (GHz): 4.28713, 0.94663, 0.88733
Dipole moment mu (Debye): 0.8043
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1355.1934
Zero-point vibrational energy (Hartree): 0.147689
Internal energy at 0 K (Hartree): -435.249169
Internal energy at 298.15 K (Hartree): -435.240429
Enthalpy at 298.15 K (Hartree): -435.239485
Free energy at 298.15 K (Hartree): -435.283775
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1692.19724521
Atomization energy at 298.15 K (kcal/mol): -1702.709903487
Atomization enthalpy at 298.15 K (kcal/mol): -1712.7858155
Atomization free energy at 298.15 K (kcal/mol): -1570.419083616