Molecule SMILES: CC12CC3CN1C2C3O
Rotational constants A, B, C (GHz): 2.5814, 1.75477, 1.47625
Dipole moment mu (Debye): 2.1653
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 993.7058
Zero-point vibrational energy (Hartree): 0.173333
Internal energy at 0 K (Hartree): -403.148511
Internal energy at 298.15 K (Hartree): -403.140934
Enthalpy at 298.15 K (Hartree): -403.13999
Free energy at 298.15 K (Hartree): -403.179966
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1926.241786976
Atomization energy at 298.15 K (kcal/mol): -1939.2625987261
Atomization enthalpy at 298.15 K (kcal/mol): -1950.524502749
Atomization free energy at 298.15 K (kcal/mol): -1789.731596589