Molecule SMILES: CCC1NC11CN(C)C1
Rotational constants A, B, C (GHz): 4.67473, 0.80291, 0.76031
Dipole moment mu (Debye): 1.0754
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1631.5678
Zero-point vibrational energy (Hartree): 0.205163
Internal energy at 0 K (Hartree): -384.422505
Internal energy at 298.15 K (Hartree): -384.412698
Enthalpy at 298.15 K (Hartree): -384.411754
Free energy at 298.15 K (Hartree): -384.457365
Heat capacity at 298.15 K (cal/mol K): 36.6
Atomization energy at 0 K (kcal/mol): -2085.561929513
Atomization energy at 298.15 K (kcal/mol): -2099.849054425
Atomization enthalpy at 298.15 K (kcal/mol): -2112.889946463
Atomization free energy at 298.15 K (kcal/mol): -1931.079881366