Molecule SMILES: C1CN1C1C2C3OC2C13
Rotational constants A, B, C (GHz): 4.94617, 1.18023, 1.12739
Dipole moment mu (Debye): 1.8299
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1106.7273
Zero-point vibrational energy (Hartree): 0.147898
Internal energy at 0 K (Hartree): -401.806505
Internal energy at 298.15 K (Hartree): -401.799465
Enthalpy at 298.15 K (Hartree): -401.798521
Free energy at 298.15 K (Hartree): -401.838211
Heat capacity at 298.15 K (cal/mol K): 28.121
Atomization energy at 0 K (kcal/mol): -1711.9725638361
Atomization energy at 298.15 K (kcal/mol): -1723.5532424311
Atomization enthalpy at 298.15 K (kcal/mol): -1733.629154444
Atomization free energy at 298.15 K (kcal/mol): -1588.99083998