Molecule SMILES: OC1C2C3C4CN4C2C13
Rotational constants A, B, C (GHz): 4.79312, 1.3518, 1.29897
Dipole moment mu (Debye): 1.0937
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1000.408
Zero-point vibrational energy (Hartree): 0.150152
Internal energy at 0 K (Hartree): -401.863402
Internal energy at 298.15 K (Hartree): -401.856867
Enthalpy at 298.15 K (Hartree): -401.855923
Free energy at 298.15 K (Hartree): -401.89391
Heat capacity at 298.15 K (cal/mol K): 27.713
Atomization energy at 0 K (kcal/mol): -1747.6759434091
Atomization energy at 298.15 K (kcal/mol): -1759.5735140491
Atomization enthalpy at 298.15 K (kcal/mol): -1769.649426062
Atomization free energy at 298.15 K (kcal/mol): -1623.9424637711