Molecule SMILES: CCC1C=CCN1C=O
Rotational constants A, B, C (GHz): 2.51064, 1.24762, 0.88607
Dipole moment mu (Debye): 4.1072
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1335.6703
Zero-point vibrational energy (Hartree): 0.171302
Internal energy at 0 K (Hartree): -403.189263
Internal energy at 298.15 K (Hartree): -403.180214
Enthalpy at 298.15 K (Hartree): -403.17927
Free energy at 298.15 K (Hartree): -403.223583
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -1951.814033744
Atomization energy at 298.15 K (kcal/mol): -1963.9111522461
Atomization enthalpy at 298.15 K (kcal/mol): -1975.173056269
Atomization free energy at 298.15 K (kcal/mol): -1817.1016566421