Molecule SMILES: CCC1=CC(=O)CCN1
Rotational constants A, B, C (GHz): 2.93018, 1.12129, 0.8891
Dipole moment mu (Debye): 5.4726
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1356.1193
Zero-point vibrational energy (Hartree): 0.172368
Internal energy at 0 K (Hartree): -403.199888
Internal energy at 298.15 K (Hartree): -403.190962
Enthalpy at 298.15 K (Hartree): -403.190017
Free energy at 298.15 K (Hartree): -403.233954
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1958.4813168691
Atomization energy at 298.15 K (kcal/mol): -1970.6556189781
Atomization enthalpy at 298.15 K (kcal/mol): -1981.916895492
Atomization free energy at 298.15 K (kcal/mol): -1823.609552481