Molecule SMILES: OC12C3NC1C1OC3C21
Rotational constants A, B, C (GHz): 3.17434, 1.93806, 1.75423
Dipole moment mu (Debye): 0.6149
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 820.9561
Zero-point vibrational energy (Hartree): 0.126534
Internal energy at 0 K (Hartree): -437.788609
Internal energy at 298.15 K (Hartree): -437.782577
Enthalpy at 298.15 K (Hartree): -437.781633
Free energy at 298.15 K (Hartree): -437.818597
Heat capacity at 298.15 K (cal/mol K): 25.916
Atomization energy at 0 K (kcal/mol): -1564.4094299231
Atomization energy at 298.15 K (kcal/mol): -1574.8449045931
Atomization enthalpy at 298.15 K (kcal/mol): -1583.734824596
Atomization free energy at 298.15 K (kcal/mol): -1453.464583705