Molecule SMILES: CC12NC1(C)C1CC2O1
Rotational constants A, B, C (GHz): 2.36035, 1.88672, 1.53961
Dipole moment mu (Debye): 2.1382
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 984.1385
Zero-point vibrational energy (Hartree): 0.171533
Internal energy at 0 K (Hartree): -403.10143
Internal energy at 298.15 K (Hartree): -403.09338
Enthalpy at 298.15 K (Hartree): -403.092436
Free energy at 298.15 K (Hartree): -403.1335
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1896.698035747
Atomization energy at 298.15 K (kcal/mol): -1909.4220357401
Atomization enthalpy at 298.15 K (kcal/mol): -1920.683939763
Atomization free energy at 298.15 K (kcal/mol): -1760.5737633951