Molecule SMILES: OC12CCN3C(C=C1)C23
Rotational constants A, B, C (GHz): 2.56911, 2.02161, 1.65873
Dipole moment mu (Debye): 2.3876
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 891.7027
Zero-point vibrational energy (Hartree): 0.149695
Internal energy at 0 K (Hartree): -401.927046
Internal energy at 298.15 K (Hartree): -401.920084
Enthalpy at 298.15 K (Hartree): -401.919139
Free energy at 298.15 K (Hartree): -401.95786
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1787.613126205
Atomization energy at 298.15 K (kcal/mol): -1799.242750502
Atomization enthalpy at 298.15 K (kcal/mol): -1809.318035006
Atomization free energy at 298.15 K (kcal/mol): -1664.071664321