Molecule SMILES: CC1C(N1C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.66924, 1.13966, 0.98967
Dipole moment mu (Debye): 2.4058
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1345.9825
Zero-point vibrational energy (Hartree): 0.191394
Internal energy at 0 K (Hartree): -404.304236
Internal energy at 298.15 K (Hartree): -404.294063
Enthalpy at 298.15 K (Hartree): -404.293119
Free energy at 298.15 K (Hartree): -404.3392
Heat capacity at 298.15 K (cal/mol K): 37.55
Atomization energy at 0 K (kcal/mol): -2023.618006087
Atomization energy at 298.15 K (kcal/mol): -2036.7869099611
Atomization enthalpy at 298.15 K (kcal/mol): -2049.234805994
Atomization free energy at 298.15 K (kcal/mol): -1875.938783009