Molecule SMILES: CN1CC1C1OC1CO
Rotational constants A, B, C (GHz): 4.17486, 0.80674, 0.73734
Dipole moment mu (Debye): 2.0237
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1570.5937
Zero-point vibrational energy (Hartree): 0.169296
Internal energy at 0 K (Hartree): -440.21669
Internal energy at 298.15 K (Hartree): -440.207037
Enthalpy at 298.15 K (Hartree): -440.206093
Free energy at 298.15 K (Hartree): -440.252299
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1832.3488703241
Atomization energy at 298.15 K (kcal/mol): -1844.0663458811
Atomization enthalpy at 298.15 K (kcal/mol): -1855.328249904
Atomization free energy at 298.15 K (kcal/mol): -1698.189328651