Molecule SMILES: OC12CN3C1CC=CC23
Rotational constants A, B, C (GHz): 2.74335, 1.71493, 1.62691
Dipole moment mu (Debye): 1.4425
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 933.7081
Zero-point vibrational energy (Hartree): 0.149773
Internal energy at 0 K (Hartree): -401.888586
Internal energy at 298.15 K (Hartree): -401.881564
Enthalpy at 298.15 K (Hartree): -401.88062
Free energy at 298.15 K (Hartree): -401.91955
Heat capacity at 298.15 K (cal/mol K): 29.048
Atomization energy at 0 K (kcal/mol): -1763.479130065
Atomization energy at 298.15 K (kcal/mol): -1775.071103822
Atomization enthalpy at 298.15 K (kcal/mol): -1785.147015835
Atomization free energy at 298.15 K (kcal/mol): -1640.031794531