Molecule SMILES: CC1CCC2COC2=N1
Rotational constants A, B, C (GHz): 3.12324, 1.39544, 1.09453
Dipole moment mu (Debye): 3.5245
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1154.8352
Zero-point vibrational energy (Hartree): 0.173425
Internal energy at 0 K (Hartree): -403.154412
Internal energy at 298.15 K (Hartree): -403.146568
Enthalpy at 298.15 K (Hartree): -403.145624
Free energy at 298.15 K (Hartree): -403.186692
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -1929.944717585
Atomization energy at 298.15 K (kcal/mol): -1942.7979844321
Atomization enthalpy at 298.15 K (kcal/mol): -1954.059888455
Atomization free energy at 298.15 K (kcal/mol): -1793.9522221231