Molecule SMILES: CC12OC3=NCC1C23C
Rotational constants A, B, C (GHz): 2.41827, 1.79426, 1.51827
Dipole moment mu (Debye): 4.0594
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 983.6011
Zero-point vibrational energy (Hartree): 0.145178
Internal energy at 0 K (Hartree): -401.825338
Internal energy at 298.15 K (Hartree): -401.816991
Enthalpy at 298.15 K (Hartree): -401.816047
Free energy at 298.15 K (Hartree): -401.857654
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1723.790440833
Atomization energy at 298.15 K (kcal/mol): -1734.550965165
Atomization enthalpy at 298.15 K (kcal/mol): -1744.626877178
Atomization free energy at 298.15 K (kcal/mol): -1601.191497467