Molecule SMILES: CC1CN=C2OCOC12
Rotational constants A, B, C (GHz): 2.8705, 1.70394, 1.25727
Dipole moment mu (Debye): 2.5349
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1017.6037
Zero-point vibrational energy (Hartree): 0.149856
Internal energy at 0 K (Hartree): -439.095719
Internal energy at 298.15 K (Hartree): -439.088203
Enthalpy at 298.15 K (Hartree): -439.087258
Free energy at 298.15 K (Hartree): -439.127666
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1756.781098999
Atomization energy at 298.15 K (kcal/mol): -1768.0624558011
Atomization enthalpy at 298.15 K (kcal/mol): -1778.137740305
Atomization free energy at 298.15 K (kcal/mol): -1633.69458114