Molecule SMILES: CC1C2COC1C1NC21
Rotational constants A, B, C (GHz): 2.78068, 1.74969, 1.56775
Dipole moment mu (Debye): 1.4763
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 959.4154
Zero-point vibrational energy (Hartree): 0.17449
Internal energy at 0 K (Hartree): -403.124791
Internal energy at 298.15 K (Hartree): -403.117734
Enthalpy at 298.15 K (Hartree): -403.11679
Free energy at 298.15 K (Hartree): -403.155777
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1911.3572734961
Atomization energy at 298.15 K (kcal/mol): -1924.704389926
Atomization enthalpy at 298.15 K (kcal/mol): -1935.966293949
Atomization free energy at 298.15 K (kcal/mol): -1774.552781388