Molecule SMILES: CCC12N(C)C3C1CC23
Rotational constants A, B, C (GHz): 2.20919, 1.76771, 1.22544
Dipole moment mu (Debye): 1.0058
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1134.0912
Zero-point vibrational energy (Hartree): 0.193697
Internal energy at 0 K (Hartree): -367.122544
Internal energy at 298.15 K (Hartree): -367.113855
Enthalpy at 298.15 K (Hartree): -367.112911
Free energy at 298.15 K (Hartree): -367.155591
Heat capacity at 298.15 K (cal/mol K): 34.074
Atomization energy at 0 K (kcal/mol): -2046.280493622
Atomization energy at 298.15 K (kcal/mol): -2060.3812483611
Atomization enthalpy at 298.15 K (kcal/mol): -2072.829144394
Atomization free energy at 298.15 K (kcal/mol): -1897.654359463