Molecule SMILES: CC1C2OC(C)=NC12C
Rotational constants A, B, C (GHz): 2.43382, 1.54083, 1.25127
Dipole moment mu (Debye): 0.9858
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1129.2853
Zero-point vibrational energy (Hartree): 0.169801
Internal energy at 0 K (Hartree): -403.168611
Internal energy at 298.15 K (Hartree): -403.159401
Enthalpy at 298.15 K (Hartree): -403.158457
Free energy at 298.15 K (Hartree): -403.202184
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -1938.8547178761
Atomization energy at 298.15 K (kcal/mol): -1950.850807429
Atomization enthalpy at 298.15 K (kcal/mol): -1962.112711452
Atomization free energy at 298.15 K (kcal/mol): -1803.673591551