Molecule SMILES: CC12COC1=NCCC2
Rotational constants A, B, C (GHz): 2.53114, 1.7274, 1.30167
Dipole moment mu (Debye): 3.6759
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1049.0047
Zero-point vibrational energy (Hartree): 0.17318
Internal energy at 0 K (Hartree): -403.152547
Internal energy at 298.15 K (Hartree): -403.144587
Enthalpy at 298.15 K (Hartree): -403.143643
Free energy at 298.15 K (Hartree): -403.184661
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1928.7744133001
Atomization energy at 298.15 K (kcal/mol): -1941.554889103
Atomization enthalpy at 298.15 K (kcal/mol): -1952.816793126
Atomization free energy at 298.15 K (kcal/mol): -1792.677751344