Molecule SMILES: CCC1=NC2CCC2O1
Rotational constants A, B, C (GHz): 3.44955, 1.18599, 1.10352
Dipole moment mu (Debye): 1.2593
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1215.1273
Zero-point vibrational energy (Hartree): 0.172339
Internal energy at 0 K (Hartree): -403.16897
Internal energy at 298.15 K (Hartree): -403.16063
Enthalpy at 298.15 K (Hartree): -403.159686
Free energy at 298.15 K (Hartree): -403.202667
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1939.079993607
Atomization energy at 298.15 K (kcal/mol): -1951.6220159901
Atomization enthalpy at 298.15 K (kcal/mol): -1962.883920013
Atomization free energy at 298.15 K (kcal/mol): -1803.9766783981