Molecule SMILES: CC1C2CC3C(O)C1N23
Rotational constants A, B, C (GHz): 2.17461, 2.05969, 1.55924
Dipole moment mu (Debye): 1.7348
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 966.8692
Zero-point vibrational energy (Hartree): 0.172739
Internal energy at 0 K (Hartree): -403.090768
Internal energy at 298.15 K (Hartree): -403.082992
Enthalpy at 298.15 K (Hartree): -403.082048
Free energy at 298.15 K (Hartree): -403.122556
Heat capacity at 298.15 K (cal/mol K): 31.186
Atomization energy at 0 K (kcal/mol): -1890.0075347891
Atomization energy at 298.15 K (kcal/mol): -1902.9034722481
Atomization enthalpy at 298.15 K (kcal/mol): -1914.165376271
Atomization free energy at 298.15 K (kcal/mol): -1753.706304899