Molecule SMILES: CC1NC1COC1CC1
Rotational constants A, B, C (GHz): 4.30963, 0.69935, 0.67117
Dipole moment mu (Debye): 1.3839
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1780.7042
Zero-point vibrational energy (Hartree): 0.193119
Internal energy at 0 K (Hartree): -404.295944
Internal energy at 298.15 K (Hartree): -404.286113
Enthalpy at 298.15 K (Hartree): -404.285168
Free energy at 298.15 K (Hartree): -404.331953
Heat capacity at 298.15 K (cal/mol K): 35.898
Atomization energy at 0 K (kcal/mol): -2018.414701459
Atomization energy at 298.15 K (kcal/mol): -2031.798213411
Atomization enthalpy at 298.15 K (kcal/mol): -2044.245481935
Atomization free energy at 298.15 K (kcal/mol): -1871.391225286