Molecule SMILES: CC1CC=CCOC=N1
Rotational constants A, B, C (GHz): 2.73759, 1.48512, 1.13512
Dipole moment mu (Debye): 1.5597
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1141.6219
Zero-point vibrational energy (Hartree): 0.171977
Internal energy at 0 K (Hartree): -403.146843
Internal energy at 298.15 K (Hartree): -403.138436
Enthalpy at 298.15 K (Hartree): -403.137492
Free energy at 298.15 K (Hartree): -403.179706
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1925.1951019641
Atomization energy at 298.15 K (kcal/mol): -1937.6950812441
Atomization enthalpy at 298.15 K (kcal/mol): -1948.956985267
Atomization free energy at 298.15 K (kcal/mol): -1789.5684442491