Molecule SMILES: C1CN1C12CC1C1OC21
Rotational constants A, B, C (GHz): 3.95584, 1.32511, 1.20038
Dipole moment mu (Debye): 2.7074
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1063.7567
Zero-point vibrational energy (Hartree): 0.147037
Internal energy at 0 K (Hartree): -401.824497
Internal energy at 298.15 K (Hartree): -401.817101
Enthalpy at 298.15 K (Hartree): -401.816157
Free energy at 298.15 K (Hartree): -401.856371
Heat capacity at 298.15 K (cal/mol K): 29.734
Atomization energy at 0 K (kcal/mol): -1723.262705764
Atomization energy at 298.15 K (kcal/mol): -1734.619991155
Atomization enthalpy at 298.15 K (kcal/mol): -1744.695903168
Atomization free energy at 298.15 K (kcal/mol): -1600.3864034201