Molecule SMILES: O=C1C2CCN3CC2C13
Rotational constants A, B, C (GHz): 2.87357, 1.82433, 1.62595
Dipole moment mu (Debye): 3.0407
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 901.3647
Zero-point vibrational energy (Hartree): 0.150787
Internal energy at 0 K (Hartree): -401.918442
Internal energy at 298.15 K (Hartree): -401.911906
Enthalpy at 298.15 K (Hartree): -401.910962
Free energy at 298.15 K (Hartree): -401.94912
Heat capacity at 298.15 K (cal/mol K): 27.232
Atomization energy at 0 K (kcal/mol): -1782.2140387691
Atomization energy at 298.15 K (kcal/mol): -1794.1109819001
Atomization enthalpy at 298.15 K (kcal/mol): -1804.186893913
Atomization free energy at 298.15 K (kcal/mol): -1658.5872356611