Molecule SMILES: CC12C3C4C=C1CC4N23
Rotational constants A, B, C (GHz): 3.04048, 2.03254, 1.87712
Dipole moment mu (Debye): 1.5639
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1222
Electronic spatial extent r2 (Bohr^2): 845.7508
Zero-point vibrational energy (Hartree): 0.148271
Internal energy at 0 K (Hartree): -364.658406
Internal energy at 298.15 K (Hartree): -364.65176
Enthalpy at 298.15 K (Hartree): -364.650816
Free energy at 298.15 K (Hartree): -364.688797
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1755.7149612081
Atomization energy at 298.15 K (kcal/mol): -1767.5435058581
Atomization enthalpy at 298.15 K (kcal/mol): -1777.619417871
Atomization free energy at 298.15 K (kcal/mol): -1632.1640866891