Molecule SMILES: CC1C=CCCOC1=N
Rotational constants A, B, C (GHz): 2.14071, 1.70554, 1.18009
Dipole moment mu (Debye): 2.5137
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1128.0224
Zero-point vibrational energy (Hartree): 0.172185
Internal energy at 0 K (Hartree): -403.159969
Internal energy at 298.15 K (Hartree): -403.151191
Enthalpy at 298.15 K (Hartree): -403.150246
Free energy at 298.15 K (Hartree): -403.194016
Heat capacity at 298.15 K (cal/mol K): 32.963
Atomization energy at 0 K (kcal/mol): -1933.4317850981
Atomization energy at 298.15 K (kcal/mol): -1945.6989585391
Atomization enthalpy at 298.15 K (kcal/mol): -1956.960235053
Atomization free energy at 298.15 K (kcal/mol): -1798.548098039