Molecule SMILES: CC1=CCCOC=NC1
Rotational constants A, B, C (GHz): 2.53354, 1.51351, 1.09782
Dipole moment mu (Debye): 1.8268
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1165.4458
Zero-point vibrational energy (Hartree): 0.171818
Internal energy at 0 K (Hartree): -403.146535
Internal energy at 298.15 K (Hartree): -403.137918
Enthalpy at 298.15 K (Hartree): -403.136974
Free energy at 298.15 K (Hartree): -403.179754
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1925.001829192
Atomization energy at 298.15 K (kcal/mol): -1937.3700315821
Atomization enthalpy at 298.15 K (kcal/mol): -1948.631935605
Atomization free energy at 298.15 K (kcal/mol): -1789.5985646811