Molecule SMILES: CCC1CCOC1=N
Rotational constants A, B, C (GHz): 3.00111, 1.82625, 1.31331
Dipole moment mu (Debye): 2.9527
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 991.3451
Zero-point vibrational energy (Hartree): 0.167018
Internal energy at 0 K (Hartree): -365.093951
Internal energy at 298.15 K (Hartree): -365.085889
Enthalpy at 298.15 K (Hartree): -365.084945
Free energy at 298.15 K (Hartree): -365.126629
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1795.8529468841
Atomization energy at 298.15 K (kcal/mol): -1807.6802365161
Atomization enthalpy at 298.15 K (kcal/mol): -1818.349772043
Atomization free energy at 298.15 K (kcal/mol): -1669.237318409