Molecule SMILES: COCC12OC3C1NC23
Rotational constants A, B, C (GHz): 3.87503, 1.10194, 0.99944
Dipole moment mu (Debye): 1.219
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1240.5018
Zero-point vibrational energy (Hartree): 0.146354
Internal energy at 0 K (Hartree): -438.948091
Internal energy at 298.15 K (Hartree): -438.939937
Enthalpy at 298.15 K (Hartree): -438.938993
Free energy at 298.15 K (Hartree): -438.981543
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1664.1432003471
Atomization energy at 298.15 K (kcal/mol): -1675.024206407
Atomization enthalpy at 298.15 K (kcal/mol): -1685.10011842
Atomization free energy at 298.15 K (kcal/mol): -1542.001083533