Molecule SMILES: CC1(CN2CC12)OC=O
Rotational constants A, B, C (GHz): 3.70698, 1.08599, 0.9919
Dipole moment mu (Debye): 4.4323
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1224.0307
Zero-point vibrational energy (Hartree): 0.146199
Internal energy at 0 K (Hartree): -439.055007
Internal energy at 298.15 K (Hartree): -439.046557
Enthalpy at 298.15 K (Hartree): -439.045613
Free energy at 298.15 K (Hartree): -439.088045
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -1731.233952591
Atomization energy at 298.15 K (kcal/mol): -1741.9292159871
Atomization enthalpy at 298.15 K (kcal/mol): -1752.005128
Atomization free energy at 298.15 K (kcal/mol): -1608.8320470511