Molecule SMILES: C1CN1C12CC1OCC2
Rotational constants A, B, C (GHz): 3.40681, 1.30618, 1.19714
Dipole moment mu (Debye): 0.698
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1116.6854
Zero-point vibrational energy (Hartree): 0.172076
Internal energy at 0 K (Hartree): -403.095393
Internal energy at 298.15 K (Hartree): -403.087538
Enthalpy at 298.15 K (Hartree): -403.086593
Free energy at 298.15 K (Hartree): -403.127773
Heat capacity at 298.15 K (cal/mol K): 31.128
Atomization energy at 0 K (kcal/mol): -1892.909763914
Atomization energy at 298.15 K (kcal/mol): -1905.7561281621
Atomization enthalpy at 298.15 K (kcal/mol): -1917.017404676
Atomization free energy at 298.15 K (kcal/mol): -1756.980019352