Molecule SMILES: CC12CCC1(O)C1CN21
Rotational constants A, B, C (GHz): 2.11648, 1.90917, 1.63371
Dipole moment mu (Debye): 1.6963
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 981.7768
Zero-point vibrational energy (Hartree): 0.170258
Internal energy at 0 K (Hartree): -403.096447
Internal energy at 298.15 K (Hartree): -403.087916
Enthalpy at 298.15 K (Hartree): -403.086972
Free energy at 298.15 K (Hartree): -403.128946
Heat capacity at 298.15 K (cal/mol K): 33.595
Atomization energy at 0 K (kcal/mol): -1893.5711584001
Atomization energy at 298.15 K (kcal/mol): -1905.9933265641
Atomization enthalpy at 298.15 K (kcal/mol): -1917.255230587
Atomization free energy at 298.15 K (kcal/mol): -1757.716087409