Molecule SMILES: CCC1=NCC2(O1)CC2
Rotational constants A, B, C (GHz): 3.39344, 1.1264, 0.95862
Dipole moment mu (Debye): 1.3897
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1312.6229
Zero-point vibrational energy (Hartree): 0.170913
Internal energy at 0 K (Hartree): -403.163173
Internal energy at 298.15 K (Hartree): -403.154321
Enthalpy at 298.15 K (Hartree): -403.153377
Free energy at 298.15 K (Hartree): -403.197551
Heat capacity at 298.15 K (cal/mol K): 32.963
Atomization energy at 0 K (kcal/mol): -1935.442323934
Atomization energy at 298.15 K (kcal/mol): -1947.663061709
Atomization enthalpy at 298.15 K (kcal/mol): -1958.924965732
Atomization free energy at 298.15 K (kcal/mol): -1800.766342354