Molecule SMILES: CC1C2NC2(C)C1(C)O
Rotational constants A, B, C (GHz): 2.13171, 1.67295, 1.28467
Dipole moment mu (Debye): 0.6029
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1129.3596
Zero-point vibrational energy (Hartree): 0.191948
Internal energy at 0 K (Hartree): -404.317446
Internal energy at 298.15 K (Hartree): -404.307519
Enthalpy at 298.15 K (Hartree): -404.306575
Free energy at 298.15 K (Hartree): -404.351077
Heat capacity at 298.15 K (cal/mol K): 38.43
Atomization energy at 0 K (kcal/mol): -2031.9073999771
Atomization energy at 298.15 K (kcal/mol): -2045.2306710651
Atomization enthalpy at 298.15 K (kcal/mol): -2057.678567098
Atomization free energy at 298.15 K (kcal/mol): -1883.391707402