Molecule SMILES: O=CC1=CCCN2CC12
Rotational constants A, B, C (GHz): 2.95405, 1.42192, 1.02685
Dipole moment mu (Debye): 3.436
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1147.2423
Zero-point vibrational energy (Hartree): 0.148909
Internal energy at 0 K (Hartree): -401.943519
Internal energy at 298.15 K (Hartree): -401.935762
Enthalpy at 298.15 K (Hartree): -401.934818
Free energy at 298.15 K (Hartree): -401.975983
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1797.950081962
Atomization energy at 298.15 K (kcal/mol): -1809.0808366041
Atomization enthalpy at 298.15 K (kcal/mol): -1819.156748617
Atomization free energy at 298.15 K (kcal/mol): -1675.444009928