Molecule SMILES: COC1(CO)C2CC1N2
Rotational constants A, B, C (GHz): 2.06443, 1.81299, 1.14579
Dipole moment mu (Debye): 2.0128
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1118.6495
Zero-point vibrational energy (Hartree): 0.170877
Internal energy at 0 K (Hartree): -440.183
Internal energy at 298.15 K (Hartree): -440.174079
Enthalpy at 298.15 K (Hartree): -440.173135
Free energy at 298.15 K (Hartree): -440.216966
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1811.2080921141
Atomization energy at 298.15 K (kcal/mol): -1823.3849042591
Atomization enthalpy at 298.15 K (kcal/mol): -1834.646808282
Atomization free energy at 298.15 K (kcal/mol): -1676.017553154