Molecule SMILES: CCOC1=NC2CC2C1
Rotational constants A, B, C (GHz): 5.02448, 0.90309, 0.82731
Dipole moment mu (Debye): 0.8594
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1458.4243
Zero-point vibrational energy (Hartree): 0.171766
Internal energy at 0 K (Hartree): -403.159344
Internal energy at 298.15 K (Hartree): -403.150846
Enthalpy at 298.15 K (Hartree): -403.149901
Free energy at 298.15 K (Hartree): -403.192902
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1933.039591973
Atomization energy at 298.15 K (kcal/mol): -1945.482467934
Atomization enthalpy at 298.15 K (kcal/mol): -1956.743744448
Atomization free energy at 298.15 K (kcal/mol): -1797.849053013