Molecule SMILES: C1C2N1CC13CCC21O3
Rotational constants A, B, C (GHz): 3.20619, 1.75003, 1.59497
Dipole moment mu (Debye): 2.6869
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 910.4381
Zero-point vibrational energy (Hartree): 0.149614
Internal energy at 0 K (Hartree): -401.873857
Internal energy at 298.15 K (Hartree): -401.86719
Enthalpy at 298.15 K (Hartree): -401.866245
Free energy at 298.15 K (Hartree): -401.904503
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1754.236550004
Atomization energy at 298.15 K (kcal/mol): -1766.0512894561
Atomization enthalpy at 298.15 K (kcal/mol): -1776.12657396
Atomization free energy at 298.15 K (kcal/mol): -1630.589666608