Molecule SMILES: CC1(C=CC(=O)CN1)C
Rotational constants A, B, C (GHz): 3.23433, 1.19335, 1.08412
Dipole moment mu (Debye): 4.0021
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1203.8739
Zero-point vibrational energy (Hartree): 0.170948
Internal energy at 0 K (Hartree): -403.17729
Internal energy at 298.15 K (Hartree): -403.168474
Enthalpy at 298.15 K (Hartree): -403.16753
Free energy at 298.15 K (Hartree): -403.210327
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1944.3008684871
Atomization energy at 298.15 K (kcal/mol): -1956.5441965861
Atomization enthalpy at 298.15 K (kcal/mol): -1967.806100609
Atomization free energy at 298.15 K (kcal/mol): -1808.783397338