Molecule SMILES: COCC1=CCC2NC12
Rotational constants A, B, C (GHz): 4.41973, 0.89766, 0.79231
Dipole moment mu (Debye): 1.9047
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1487.1487
Zero-point vibrational energy (Hartree): 0.171357
Internal energy at 0 K (Hartree): -403.116145
Internal energy at 298.15 K (Hartree): -403.10743
Enthalpy at 298.15 K (Hartree): -403.106486
Free energy at 298.15 K (Hartree): -403.150099
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1905.9318306821
Atomization energy at 298.15 K (kcal/mol): -1918.2385371901
Atomization enthalpy at 298.15 K (kcal/mol): -1929.500441213
Atomization free energy at 298.15 K (kcal/mol): -1770.989785286