Molecule SMILES: O=CC1CC=CN1C=O
Rotational constants A, B, C (GHz): 2.17278, 1.7098, 1.09632
Dipole moment mu (Debye): 5.1433
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1090.0064
Zero-point vibrational energy (Hartree): 0.123927
Internal energy at 0 K (Hartree): -437.924009
Internal energy at 298.15 K (Hartree): -437.915807
Enthalpy at 298.15 K (Hartree): -437.914862
Free energy at 298.15 K (Hartree): -437.957603
Heat capacity at 298.15 K (cal/mol K): 29.293
Atomization energy at 0 K (kcal/mol): -1649.3741485231
Atomization energy at 298.15 K (kcal/mol): -1658.447928663
Atomization enthalpy at 298.15 K (kcal/mol): -1667.337221157
Atomization free energy at 298.15 K (kcal/mol): -1540.692099759