Molecule SMILES: CC1(C)C2NC2C1(C)O
Rotational constants A, B, C (GHz): 1.85872, 1.83537, 1.49983
Dipole moment mu (Debye): 1.5341
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1073.5885
Zero-point vibrational energy (Hartree): 0.191859
Internal energy at 0 K (Hartree): -404.308995
Internal energy at 298.15 K (Hartree): -404.299326
Enthalpy at 298.15 K (Hartree): -404.298382
Free energy at 298.15 K (Hartree): -404.342147
Heat capacity at 298.15 K (cal/mol K): 38.394
Atomization energy at 0 K (kcal/mol): -2026.604321418
Atomization energy at 298.15 K (kcal/mol): -2040.0894898281
Atomization enthalpy at 298.15 K (kcal/mol): -2052.537385861
Atomization free energy at 298.15 K (kcal/mol): -1877.788052032