Molecule SMILES: CC1C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.61298, 2.44289, 1.94978
Dipole moment mu (Debye): 1.2001
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 746.6072
Zero-point vibrational energy (Hartree): 0.144624
Internal energy at 0 K (Hartree): -363.798613
Internal energy at 298.15 K (Hartree): -363.792539
Enthalpy at 298.15 K (Hartree): -363.791594
Free energy at 298.15 K (Hartree): -363.828467
Heat capacity at 298.15 K (cal/mol K): 25.115
Atomization energy at 0 K (kcal/mol): -1610.868313756
Atomization energy at 298.15 K (kcal/mol): -1622.165985792
Atomization enthalpy at 298.15 K (kcal/mol): -1631.6489018
Atomization free energy at 298.15 K (kcal/mol): -1495.851561637