Molecule SMILES: CN1C2C1(C)CC2(C)O
Rotational constants A, B, C (GHz): 2.64414, 1.33851, 1.08918
Dipole moment mu (Debye): 0.6305
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1233.2001
Zero-point vibrational energy (Hartree): 0.191243
Internal energy at 0 K (Hartree): -404.307052
Internal energy at 298.15 K (Hartree): -404.297127
Enthalpy at 298.15 K (Hartree): -404.296183
Free energy at 298.15 K (Hartree): -404.340776
Heat capacity at 298.15 K (cal/mol K): 38.436
Atomization energy at 0 K (kcal/mol): -2025.385071431
Atomization energy at 298.15 K (kcal/mol): -2038.7095975371
Atomization enthalpy at 298.15 K (kcal/mol): -2051.15749357
Atomization free energy at 298.15 K (kcal/mol): -1876.927737193