Molecule SMILES: C1C2CC34CN1C23CO4
Rotational constants A, B, C (GHz): 3.03996, 1.95534, 1.78464
Dipole moment mu (Debye): 1.7003
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 855.9568
Zero-point vibrational energy (Hartree): 0.14957
Internal energy at 0 K (Hartree): -401.820204
Internal energy at 298.15 K (Hartree): -401.813805
Enthalpy at 298.15 K (Hartree): -401.81286
Free energy at 298.15 K (Hartree): -401.850454
Heat capacity at 298.15 K (cal/mol K): 27.234
Atomization energy at 0 K (kcal/mol): -1720.568809627
Atomization energy at 298.15 K (kcal/mol): -1732.5517214911
Atomization enthalpy at 298.15 K (kcal/mol): -1742.627005995
Atomization free energy at 298.15 K (kcal/mol): -1596.6734326671