Molecule SMILES: COC(=O)CC1CN1C
Rotational constants A, B, C (GHz): 4.0275, 0.8564, 0.77459
Dipole moment mu (Debye): 2.6285
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1527.6121
Zero-point vibrational energy (Hartree): 0.168916
Internal energy at 0 K (Hartree): -440.282946
Internal energy at 298.15 K (Hartree): -440.272883
Enthalpy at 298.15 K (Hartree): -440.271939
Free energy at 298.15 K (Hartree): -440.319116
Heat capacity at 298.15 K (cal/mol K): 35.263
Atomization energy at 0 K (kcal/mol): -1873.9251066281
Atomization energy at 298.15 K (kcal/mol): -1885.385303495
Atomization enthalpy at 298.15 K (kcal/mol): -1896.647207518
Atomization free energy at 298.15 K (kcal/mol): -1740.1175975041