Molecule SMILES: O=C1C2CN3CC2CC13
Rotational constants A, B, C (GHz): 3.11735, 1.92696, 1.68019
Dipole moment mu (Debye): 2.8789
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 863.6456
Zero-point vibrational energy (Hartree): 0.15239
Internal energy at 0 K (Hartree): -401.93577
Internal energy at 298.15 K (Hartree): -401.929807
Enthalpy at 298.15 K (Hartree): -401.928863
Free energy at 298.15 K (Hartree): -401.96582
Heat capacity at 298.15 K (cal/mol K): 25.914
Atomization energy at 0 K (kcal/mol): -1793.087514721
Atomization energy at 298.15 K (kcal/mol): -1805.344020509
Atomization enthalpy at 298.15 K (kcal/mol): -1815.419932522
Atomization free energy at 298.15 K (kcal/mol): -1669.0666359611