Molecule SMILES: O=C1CCC23CN(C2)C13
Rotational constants A, B, C (GHz): 2.93822, 1.72267, 1.32471
Dipole moment mu (Debye): 3.9273
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 982.7042
Zero-point vibrational energy (Hartree): 0.149236
Internal energy at 0 K (Hartree): -401.867751
Internal energy at 298.15 K (Hartree): -401.86079
Enthalpy at 298.15 K (Hartree): -401.859846
Free energy at 298.15 K (Hartree): -401.899117
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1750.4049800501
Atomization energy at 298.15 K (kcal/mol): -1762.0352318561
Atomization enthalpy at 298.15 K (kcal/mol): -1772.111143869
Atomization free energy at 298.15 K (kcal/mol): -1627.209903134