Molecule SMILES: CC1(C)C2C3N2CC13O
Rotational constants A, B, C (GHz): 2.27503, 1.84024, 1.5885
Dipole moment mu (Debye): 2.512
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 981.9054
Zero-point vibrational energy (Hartree): 0.169965
Internal energy at 0 K (Hartree): -403.084129
Internal energy at 298.15 K (Hartree): -403.075716
Enthalpy at 298.15 K (Hartree): -403.074772
Free energy at 298.15 K (Hartree): -403.116205
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -1885.8415025381
Atomization energy at 298.15 K (kcal/mol): -1898.3377167641
Atomization enthalpy at 298.15 K (kcal/mol): -1909.599620787
Atomization free energy at 298.15 K (kcal/mol): -1749.72099524