Molecule SMILES: CC1=CCC(=N)OC1
Rotational constants A, B, C (GHz): 4.72595, 1.51236, 1.20046
Dipole moment mu (Debye): 3.5102
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1005.7081
Zero-point vibrational energy (Hartree): 0.142756
Internal energy at 0 K (Hartree): -363.887757
Internal energy at 298.15 K (Hartree): -363.879931
Enthalpy at 298.15 K (Hartree): -363.878987
Free energy at 298.15 K (Hartree): -363.920521
Heat capacity at 298.15 K (cal/mol K): 28.595
Atomization energy at 0 K (kcal/mol): -1666.8069760521
Atomization energy at 298.15 K (kcal/mol): -1677.0052523201
Atomization enthalpy at 298.15 K (kcal/mol): -1686.488795837
Atomization free energy at 298.15 K (kcal/mol): -1553.6162751231