Molecule SMILES: OC12CC3C4CN(C14)C23
Rotational constants A, B, C (GHz): 3.37933, 1.89655, 1.57682
Dipole moment mu (Debye): 1.2311
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 879.3764
Zero-point vibrational energy (Hartree): 0.150503
Internal energy at 0 K (Hartree): -401.878514
Internal energy at 298.15 K (Hartree): -401.872258
Enthalpy at 298.15 K (Hartree): -401.871314
Free energy at 298.15 K (Hartree): -401.908625
Heat capacity at 298.15 K (cal/mol K): 27.195
Atomization energy at 0 K (kcal/mol): -1757.1588594171
Atomization energy at 298.15 K (kcal/mol): -1769.231505068
Atomization enthalpy at 298.15 K (kcal/mol): -1779.307417081
Atomization free energy at 298.15 K (kcal/mol): -1633.176258706