Molecule SMILES: CC1NC1(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.70727, 1.1787, 1.13857
Dipole moment mu (Debye): 2.4902
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1249.9949
Zero-point vibrational energy (Hartree): 0.191599
Internal energy at 0 K (Hartree): -404.311717
Internal energy at 298.15 K (Hartree): -404.301532
Enthalpy at 298.15 K (Hartree): -404.300588
Free energy at 298.15 K (Hartree): -404.346952
Heat capacity at 298.15 K (cal/mol K): 37.993
Atomization energy at 0 K (kcal/mol): -2028.312400916
Atomization energy at 298.15 K (kcal/mol): -2041.4737746821
Atomization enthalpy at 298.15 K (kcal/mol): -2053.921670715
Atomization free energy at 298.15 K (kcal/mol): -1880.803232777