Molecule SMILES: O=CC12CC3CN1CC23
Rotational constants A, B, C (GHz): 3.27197, 1.58619, 1.36422
Dipole moment mu (Debye): 3.1067
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 976.1994
Zero-point vibrational energy (Hartree): 0.149584
Internal energy at 0 K (Hartree): -401.895529
Internal energy at 298.15 K (Hartree): -401.888598
Enthalpy at 298.15 K (Hartree): -401.887654
Free energy at 298.15 K (Hartree): -401.927049
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1767.8359250521
Atomization energy at 298.15 K (kcal/mol): -1779.485002128
Atomization enthalpy at 298.15 K (kcal/mol): -1789.560914141
Atomization free energy at 298.15 K (kcal/mol): -1644.7374845221