Molecule SMILES: Cc1conc1N(C)C
Rotational constants A, B, C (GHz): 2.47898, 1.51839, 0.99338
Dipole moment mu (Debye): 3.1499
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1210.2516
Zero-point vibrational energy (Hartree): 0.159003
Internal energy at 0 K (Hartree): -419.196917
Internal energy at 298.15 K (Hartree): -419.187754
Enthalpy at 298.15 K (Hartree): -419.18681
Free energy at 298.15 K (Hartree): -419.230793
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1808.012816286
Atomization energy at 298.15 K (kcal/mol): -1819.149218509
Atomization enthalpy at 298.15 K (kcal/mol): -1829.818126527
Atomization free energy at 298.15 K (kcal/mol): -1679.399199155