Molecule SMILES: O=C1CN2CCC=CC12
Rotational constants A, B, C (GHz): 3.24296, 1.45274, 1.09968
Dipole moment mu (Debye): 2.3494
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1094.914
Zero-point vibrational energy (Hartree): 0.148938
Internal energy at 0 K (Hartree): -401.947831
Internal energy at 298.15 K (Hartree): -401.940308
Enthalpy at 298.15 K (Hartree): -401.939363
Free energy at 298.15 K (Hartree): -401.980323
Heat capacity at 298.15 K (cal/mol K): 29.215
Atomization energy at 0 K (kcal/mol): -1800.65590077
Atomization energy at 298.15 K (kcal/mol): -1811.9334925181
Atomization enthalpy at 298.15 K (kcal/mol): -1822.008777022
Atomization free energy at 298.15 K (kcal/mol): -1678.167398988