Molecule SMILES: C1C2CCOC=NCC12
Rotational constants A, B, C (GHz): 2.34001, 1.86011, 1.25438
Dipole moment mu (Debye): 2.223
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1049.4851
Zero-point vibrational energy (Hartree): 0.173602
Internal energy at 0 K (Hartree): -403.129614
Internal energy at 298.15 K (Hartree): -403.121862
Enthalpy at 298.15 K (Hartree): -403.120918
Free energy at 298.15 K (Hartree): -403.161654
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1914.3837494031
Atomization energy at 298.15 K (kcal/mol): -1927.2947470781
Atomization enthalpy at 298.15 K (kcal/mol): -1938.556651101
Atomization free energy at 298.15 K (kcal/mol): -1778.240651781