Molecule SMILES: C1CN1C12CC3OC1C23
Rotational constants A, B, C (GHz): 4.29432, 1.25733, 1.20996
Dipole moment mu (Debye): 2.0492
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1073.5079
Zero-point vibrational energy (Hartree): 0.14809
Internal energy at 0 K (Hartree): -401.836287
Internal energy at 298.15 K (Hartree): -401.829148
Enthalpy at 298.15 K (Hartree): -401.828204
Free energy at 298.15 K (Hartree): -401.868113
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1730.6610368741
Atomization energy at 298.15 K (kcal/mol): -1742.179592078
Atomization enthalpy at 298.15 K (kcal/mol): -1752.255504091
Atomization free energy at 298.15 K (kcal/mol): -1607.754614098