Molecule SMILES: O=C1C2CN3CCC2C13
Rotational constants A, B, C (GHz): 3.67634, 1.5594, 1.49012
Dipole moment mu (Debye): 3.4969
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 936.6336
Zero-point vibrational energy (Hartree): 0.151579
Internal energy at 0 K (Hartree): -401.937041
Internal energy at 298.15 K (Hartree): -401.930678
Enthalpy at 298.15 K (Hartree): -401.929734
Free energy at 298.15 K (Hartree): -401.967558
Heat capacity at 298.15 K (cal/mol K): 26.724
Atomization energy at 0 K (kcal/mol): -1793.88507866
Atomization energy at 298.15 K (kcal/mol): -1805.8905808481
Atomization enthalpy at 298.15 K (kcal/mol): -1815.966492861
Atomization free energy at 298.15 K (kcal/mol): -1670.157246603