Molecule SMILES: C1C2OC1C1NC1C=C2
Rotational constants A, B, C (GHz): 2.67318, 2.02376, 1.5057
Dipole moment mu (Debye): 1.3076
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 916.4193
Zero-point vibrational energy (Hartree): 0.151362
Internal energy at 0 K (Hartree): -401.903875
Internal energy at 298.15 K (Hartree): -401.89731
Enthalpy at 298.15 K (Hartree): -401.896366
Free energy at 298.15 K (Hartree): -401.934449
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1773.0731151661
Atomization energy at 298.15 K (kcal/mol): -1784.951860536
Atomization enthalpy at 298.15 K (kcal/mol): -1795.027772549
Atomization free energy at 298.15 K (kcal/mol): -1649.381051122