Molecule SMILES: COC(=O)N1CC=CC1
Rotational constants A, B, C (GHz): 4.15153, 1.08787, 0.87608
Dipole moment mu (Debye): 2.5098
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1305.5954
Zero-point vibrational energy (Hartree): 0.148
Internal energy at 0 K (Hartree): -439.133484
Internal energy at 298.15 K (Hartree): -439.124559
Enthalpy at 298.15 K (Hartree): -439.123615
Free energy at 298.15 K (Hartree): -439.168097
Heat capacity at 298.15 K (cal/mol K): 31.285
Atomization energy at 0 K (kcal/mol): -1780.478976384
Atomization energy at 298.15 K (kcal/mol): -1790.876173005
Atomization enthalpy at 298.15 K (kcal/mol): -1800.952085018
Atomization free energy at 298.15 K (kcal/mol): -1659.065397519