Molecule SMILES: CC12OC3(C)C1NC23
Rotational constants A, B, C (GHz): 3.72367, 2.14581, 1.64618
Dipole moment mu (Debye): 1.2704
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 832.3784
Zero-point vibrational energy (Hartree): 0.140851
Internal energy at 0 K (Hartree): -363.763988
Internal energy at 298.15 K (Hartree): -363.756666
Enthalpy at 298.15 K (Hartree): -363.755722
Free energy at 298.15 K (Hartree): -363.794965
Heat capacity at 298.15 K (cal/mol K): 28.63
Atomization energy at 0 K (kcal/mol): -1589.140814631
Atomization energy at 298.15 K (kcal/mol): -1599.655355435
Atomization enthalpy at 298.15 K (kcal/mol): -1609.138898952
Atomization free energy at 298.15 K (kcal/mol): -1474.828755119