Molecule SMILES: O=C1CN2CC3C(C2)C13
Rotational constants A, B, C (GHz): 2.92625, 1.80377, 1.54686
Dipole moment mu (Debye): 3.116
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 914.5412
Zero-point vibrational energy (Hartree): 0.151749
Internal energy at 0 K (Hartree): -401.966523
Internal energy at 298.15 K (Hartree): -401.960103
Enthalpy at 298.15 K (Hartree): -401.959159
Free energy at 298.15 K (Hartree): -401.997187
Heat capacity at 298.15 K (cal/mol K): 26.973
Atomization energy at 0 K (kcal/mol): -1812.385298998
Atomization energy at 298.15 K (kcal/mol): -1824.355033173
Atomization enthalpy at 298.15 K (kcal/mol): -1834.430945186
Atomization free energy at 298.15 K (kcal/mol): -1688.749710764