Molecule SMILES: CC12OC(=N)C3C1NC23
Rotational constants A, B, C (GHz): 3.16669, 1.73074, 1.29014
Dipole moment mu (Debye): 1.7008
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 977.4522
Zero-point vibrational energy (Hartree): 0.137744
Internal energy at 0 K (Hartree): -417.95963
Internal energy at 298.15 K (Hartree): -417.95267
Enthalpy at 298.15 K (Hartree): -417.951725
Free energy at 298.15 K (Hartree): -417.990676
Heat capacity at 298.15 K (cal/mol K): 28.344
Atomization energy at 0 K (kcal/mol): -1659.455708117
Atomization energy at 298.15 K (kcal/mol): -1670.197407179
Atomization enthalpy at 298.15 K (kcal/mol): -1679.679695678
Atomization free energy at 298.15 K (kcal/mol): -1542.4372022881