Molecule SMILES: CC12CCOC1=NCC2
Rotational constants A, B, C (GHz): 2.68014, 1.71595, 1.35872
Dipole moment mu (Debye): 3.8038
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1025.5149
Zero-point vibrational energy (Hartree): 0.173789
Internal energy at 0 K (Hartree): -403.178099
Internal energy at 298.15 K (Hartree): -403.170351
Enthalpy at 298.15 K (Hartree): -403.169407
Free energy at 298.15 K (Hartree): -403.209895
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1944.808523268
Atomization energy at 298.15 K (kcal/mol): -1957.722030979
Atomization enthalpy at 298.15 K (kcal/mol): -1968.983935002
Atomization free energy at 298.15 K (kcal/mol): -1808.5123134501