Molecule SMILES: CC1CCC(C=O)=CN1
Rotational constants A, B, C (GHz): 4.36354, 0.95295, 0.80839
Dipole moment mu (Debye): 6.0107
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1420.5141
Zero-point vibrational energy (Hartree): 0.172173
Internal energy at 0 K (Hartree): -403.195899
Internal energy at 298.15 K (Hartree): -403.187019
Enthalpy at 298.15 K (Hartree): -403.186075
Free energy at 298.15 K (Hartree): -403.229428
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1955.9781834681
Atomization energy at 298.15 K (kcal/mol): -1968.1813509911
Atomization enthalpy at 298.15 K (kcal/mol): -1979.443255014
Atomization free energy at 298.15 K (kcal/mol): -1820.7694467471