Molecule SMILES: O=C1NC2C3N4CC13C24
Rotational constants A, B, C (GHz): 3.59621, 1.85052, 1.4337
Dipole moment mu (Debye): 2.16
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 869.4873
Zero-point vibrational energy (Hartree): 0.114805
Internal energy at 0 K (Hartree): -416.704125
Internal energy at 298.15 K (Hartree): -416.698099
Enthalpy at 298.15 K (Hartree): -416.697154
Free energy at 298.15 K (Hartree): -416.734266
Heat capacity at 298.15 K (cal/mol K): 25.098
Atomization energy at 0 K (kcal/mol): -1499.466640986
Atomization energy at 298.15 K (kcal/mol): -1509.0173279661
Atomization enthalpy at 298.15 K (kcal/mol): -1517.313624455
Atomization free energy at 298.15 K (kcal/mol): -1395.251201284