Molecule SMILES: CC1=CCCC(=N)OC1
Rotational constants A, B, C (GHz): 2.94702, 1.28225, 0.96579
Dipole moment mu (Debye): 3.0164
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1255.644
Zero-point vibrational energy (Hartree): 0.171873
Internal energy at 0 K (Hartree): -403.164751
Internal energy at 298.15 K (Hartree): -403.155987
Enthalpy at 298.15 K (Hartree): -403.155042
Free energy at 298.15 K (Hartree): -403.198365
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1936.4325331361
Atomization energy at 298.15 K (kcal/mol): -1948.7084917031
Atomization enthalpy at 298.15 K (kcal/mol): -1959.969768217
Atomization free energy at 298.15 K (kcal/mol): -1801.2771346801