Molecule SMILES: CCN(C)c1ncon1
Rotational constants A, B, C (GHz): 3.16161, 1.24795, 0.96793
Dipole moment mu (Debye): 1.78
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1229.9897
Zero-point vibrational energy (Hartree): 0.147962
Internal energy at 0 K (Hartree): -435.26609
Internal energy at 298.15 K (Hartree): -435.257095
Enthalpy at 298.15 K (Hartree): -435.256151
Free energy at 298.15 K (Hartree): -435.300559
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1702.815324999
Atomization energy at 298.15 K (kcal/mol): -1713.167968481
Atomization enthalpy at 298.15 K (kcal/mol): -1723.243880494
Atomization free energy at 298.15 K (kcal/mol): -1580.951194672