Molecule SMILES: CC1C2(C)NC2C1(C)O
Rotational constants A, B, C (GHz): 2.28092, 1.44087, 1.28316
Dipole moment mu (Debye): 0.7997
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1161.8667
Zero-point vibrational energy (Hartree): 0.191845
Internal energy at 0 K (Hartree): -404.316896
Internal energy at 298.15 K (Hartree): -404.306989
Enthalpy at 298.15 K (Hartree): -404.306045
Free energy at 298.15 K (Hartree): -404.350557
Heat capacity at 298.15 K (cal/mol K): 38.435
Atomization energy at 0 K (kcal/mol): -2031.562270027
Atomization energy at 298.15 K (kcal/mol): -2044.898091295
Atomization enthalpy at 298.15 K (kcal/mol): -2057.345987328
Atomization free energy at 298.15 K (kcal/mol): -1883.065402722