Molecule SMILES: O=CC1CC(=O)CN1
Rotational constants A, B, C (GHz): 3.8824, 1.53021, 1.42665
Dipole moment mu (Debye): 2.4341
Isotropic polarizability alpha (Bohr^3): 61.11
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 900.721
Zero-point vibrational energy (Hartree): 0.118619
Internal energy at 0 K (Hartree): -399.824021
Internal energy at 298.15 K (Hartree): -399.816658
Enthalpy at 298.15 K (Hartree): -399.815714
Free energy at 298.15 K (Hartree): -399.856342
Heat capacity at 298.15 K (cal/mol K): 26.545
Atomization energy at 0 K (kcal/mol): -1490.4788295791
Atomization energy at 298.15 K (kcal/mol): -1499.1899095171
Atomization enthalpy at 298.15 K (kcal/mol): -1507.487461024
Atomization free energy at 298.15 K (kcal/mol): -1390.125080263