Molecule SMILES: CN(C)c1cc(oc1)N
Rotational constants A, B, C (GHz): 4.08368, 1.0251, 0.83899
Dipole moment mu (Debye): 1.8566
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.1678
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1378.0439
Zero-point vibrational energy (Hartree): 0.159157
Internal energy at 0 K (Hartree): -419.216948
Internal energy at 298.15 K (Hartree): -419.207505
Enthalpy at 298.15 K (Hartree): -419.206561
Free energy at 298.15 K (Hartree): -419.251097
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -1820.582449065
Atomization energy at 298.15 K (kcal/mol): -1831.5431487681
Atomization enthalpy at 298.15 K (kcal/mol): -1842.212056786
Atomization free energy at 298.15 K (kcal/mol): -1692.140141891