Molecule SMILES: CC1(O)CN2CC=CC12
Rotational constants A, B, C (GHz): 3.12963, 1.42472, 1.24106
Dipole moment mu (Debye): 2.2684
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1085.4323
Zero-point vibrational energy (Hartree): 0.171055
Internal energy at 0 K (Hartree): -403.131428
Internal energy at 298.15 K (Hartree): -403.123127
Enthalpy at 298.15 K (Hartree): -403.122183
Free energy at 298.15 K (Hartree): -403.164049
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1915.5220507291
Atomization energy at 298.15 K (kcal/mol): -1928.088545963
Atomization enthalpy at 298.15 K (kcal/mol): -1939.350449986
Atomization free energy at 298.15 K (kcal/mol): -1779.743535836