Molecule SMILES: C1CC23OC2COC3=N1
Rotational constants A, B, C (GHz): 3.22272, 1.82446, 1.31563
Dipole moment mu (Debye): 3.5378
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 943.1421
Zero-point vibrational energy (Hartree): 0.126717
Internal energy at 0 K (Hartree): -437.878924
Internal energy at 298.15 K (Hartree): -437.872249
Enthalpy at 298.15 K (Hartree): -437.871305
Free energy at 298.15 K (Hartree): -437.909971
Heat capacity at 298.15 K (cal/mol K): 26.313
Atomization energy at 0 K (kcal/mol): -1621.0829052581
Atomization energy at 298.15 K (kcal/mol): -1631.114891641
Atomization enthalpy at 298.15 K (kcal/mol): -1640.004811644
Atomization free energy at 298.15 K (kcal/mol): -1510.802591071