Molecule SMILES: C1CN1C1CC2OC2C1
Rotational constants A, B, C (GHz): 4.31812, 1.05768, 0.94267
Dipole moment mu (Debye): 2.8097
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1277.5652
Zero-point vibrational energy (Hartree): 0.172134
Internal energy at 0 K (Hartree): -403.104476
Internal energy at 298.15 K (Hartree): -403.096594
Enthalpy at 298.15 K (Hartree): -403.09565
Free energy at 298.15 K (Hartree): -403.13771
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1898.609428161
Atomization energy at 298.15 K (kcal/mol): -1911.438849666
Atomization enthalpy at 298.15 K (kcal/mol): -1922.700753689
Atomization free energy at 298.15 K (kcal/mol): -1763.2155762851