Molecule SMILES: OC1CC23OC4C2NC134
Rotational constants A, B, C (GHz): 3.10836, 1.82355, 1.62669
Dipole moment mu (Debye): 1.9413
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 864.2754
Zero-point vibrational energy (Hartree): 0.123979
Internal energy at 0 K (Hartree): -437.689842
Internal energy at 298.15 K (Hartree): -437.683131
Enthalpy at 298.15 K (Hartree): -437.682187
Free energy at 298.15 K (Hartree): -437.720622
Heat capacity at 298.15 K (cal/mol K): 27.733
Atomization energy at 0 K (kcal/mol): -1502.4322485201
Atomization energy at 298.15 K (kcal/mol): -1512.441644579
Atomization enthalpy at 298.15 K (kcal/mol): -1521.331564582
Atomization free energy at 298.15 K (kcal/mol): -1391.98438943