Molecule SMILES: O=C1CC2CN3CC2C13
Rotational constants A, B, C (GHz): 3.26815, 1.70192, 1.5066
Dipole moment mu (Debye): 3.6552
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 922.7712
Zero-point vibrational energy (Hartree): 0.15146
Internal energy at 0 K (Hartree): -401.93553
Internal energy at 298.15 K (Hartree): -401.92926
Enthalpy at 298.15 K (Hartree): -401.928316
Free energy at 298.15 K (Hartree): -401.966022
Heat capacity at 298.15 K (cal/mol K): 26.553
Atomization energy at 0 K (kcal/mol): -1792.9369125611
Atomization energy at 298.15 K (kcal/mol): -1805.000773086
Atomization enthalpy at 298.15 K (kcal/mol): -1815.076685099
Atomization free energy at 298.15 K (kcal/mol): -1669.193392779