Molecule SMILES: CC1=C2COC2C2NC12
Rotational constants A, B, C (GHz): 2.47203, 1.9266, 1.26741
Dipole moment mu (Debye): 2.5497
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1015.3744
Zero-point vibrational energy (Hartree): 0.148854
Internal energy at 0 K (Hartree): -401.881044
Internal energy at 298.15 K (Hartree): -401.873518
Enthalpy at 298.15 K (Hartree): -401.872574
Free energy at 298.15 K (Hartree): -401.912893
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1758.746457187
Atomization energy at 298.15 K (kcal/mol): -1770.022166408
Atomization enthalpy at 298.15 K (kcal/mol): -1780.098078421
Atomization free energy at 298.15 K (kcal/mol): -1635.854467118