Molecule SMILES: COCC1NC2COC12
Rotational constants A, B, C (GHz): 3.6864, 1.00238, 0.89324
Dipole moment mu (Debye): 1.8678
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1369.0164
Zero-point vibrational energy (Hartree): 0.171028
Internal energy at 0 K (Hartree): -440.21545
Internal energy at 298.15 K (Hartree): -440.206675
Enthalpy at 298.15 K (Hartree): -440.20573
Free energy at 298.15 K (Hartree): -440.249762
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1831.570759164
Atomization energy at 298.15 K (kcal/mol): -1843.8391876231
Atomization enthalpy at 298.15 K (kcal/mol): -1855.100464137
Atomization free energy at 298.15 K (kcal/mol): -1696.597338318