Molecule SMILES: CC12NC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.72071, 2.44781, 1.81324
Dipole moment mu (Debye): 1.0783
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 814.5777
Zero-point vibrational energy (Hartree): 0.141253
Internal energy at 0 K (Hartree): -363.797944
Internal energy at 298.15 K (Hartree): -363.790417
Enthalpy at 298.15 K (Hartree): -363.789473
Free energy at 298.15 K (Hartree): -363.829225
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1610.448510235
Atomization energy at 298.15 K (kcal/mol): -1620.834411694
Atomization enthalpy at 298.15 K (kcal/mol): -1630.317955211
Atomization free energy at 298.15 K (kcal/mol): -1496.327213459