Molecule SMILES: CC12NC1(C)C1(O)CC21
Rotational constants A, B, C (GHz): 2.41006, 1.64057, 1.33509
Dipole moment mu (Debye): 2.0083
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1066.749
Zero-point vibrational energy (Hartree): 0.169591
Internal energy at 0 K (Hartree): -403.097586
Internal energy at 298.15 K (Hartree): -403.088533
Enthalpy at 298.15 K (Hartree): -403.087589
Free energy at 298.15 K (Hartree): -403.130494
Heat capacity at 298.15 K (cal/mol K): 35.224
Atomization energy at 0 K (kcal/mol): -1894.285891151
Atomization energy at 298.15 K (kcal/mol): -1906.380499617
Atomization enthalpy at 298.15 K (kcal/mol): -1917.64240364
Atomization free energy at 298.15 K (kcal/mol): -1758.687471341