Molecule SMILES: CCN(C)c1conn1
Rotational constants A, B, C (GHz): 3.15956, 1.20707, 0.95242
Dipole moment mu (Debye): 4.4249
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1244.1381
Zero-point vibrational energy (Hartree): 0.146692
Internal energy at 0 K (Hartree): -435.23231
Internal energy at 298.15 K (Hartree): -435.223251
Enthalpy at 298.15 K (Hartree): -435.222307
Free energy at 298.15 K (Hartree): -435.266812
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1681.618070979
Atomization energy at 298.15 K (kcal/mol): -1691.9305538851
Atomization enthalpy at 298.15 K (kcal/mol): -1702.006465898
Atomization free energy at 298.15 K (kcal/mol): -1559.7746484491