Molecule SMILES: CC1=CC2NC1(C)C2O
Rotational constants A, B, C (GHz): 2.05295, 1.69023, 1.54551
Dipole moment mu (Debye): 0.8796
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1042.4463
Zero-point vibrational energy (Hartree): 0.170689
Internal energy at 0 K (Hartree): -403.11087
Internal energy at 298.15 K (Hartree): -403.102243
Enthalpy at 298.15 K (Hartree): -403.101299
Free energy at 298.15 K (Hartree): -403.143465
Heat capacity at 298.15 K (cal/mol K): 34.09
Atomization energy at 0 K (kcal/mol): -1902.621720707
Atomization energy at 298.15 K (kcal/mol): -1914.983648007
Atomization enthalpy at 298.15 K (kcal/mol): -1926.24555203
Atomization free energy at 298.15 K (kcal/mol): -1766.82689058