Molecule SMILES: CC1CN1C1CC(O)C1
Rotational constants A, B, C (GHz): 3.10058, 1.07057, 1.01691
Dipole moment mu (Debye): 3.1419
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1312.0269
Zero-point vibrational energy (Hartree): 0.194093
Internal energy at 0 K (Hartree): -404.304932
Internal energy at 298.15 K (Hartree): -404.295872
Enthalpy at 298.15 K (Hartree): -404.294928
Free energy at 298.15 K (Hartree): -404.338777
Heat capacity at 298.15 K (cal/mol K): 35.136
Atomization energy at 0 K (kcal/mol): -2024.054752351
Atomization energy at 298.15 K (kcal/mol): -2037.922073742
Atomization enthalpy at 298.15 K (kcal/mol): -2050.369969775
Atomization free energy at 298.15 K (kcal/mol): -1875.673346702