Molecule SMILES: CC(O)C1CN1C1CC1
Rotational constants A, B, C (GHz): 2.96722, 1.04052, 0.92537
Dipole moment mu (Debye): 1.5347
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1388.2265
Zero-point vibrational energy (Hartree): 0.192575
Internal energy at 0 K (Hartree): -404.294538
Internal energy at 298.15 K (Hartree): -404.284718
Enthalpy at 298.15 K (Hartree): -404.283773
Free energy at 298.15 K (Hartree): -404.329644
Heat capacity at 298.15 K (cal/mol K): 37.002
Atomization energy at 0 K (kcal/mol): -2017.532423805
Atomization energy at 298.15 K (kcal/mol): -2030.922838356
Atomization enthalpy at 298.15 K (kcal/mol): -2043.37010688
Atomization free energy at 298.15 K (kcal/mol): -1869.942307005