Molecule SMILES: OC12CC3C1N3CC=C2
Rotational constants A, B, C (GHz): 2.69081, 2.00624, 1.45623
Dipole moment mu (Debye): 2.0238
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 927.8312
Zero-point vibrational energy (Hartree): 0.148799
Internal energy at 0 K (Hartree): -401.90446
Internal energy at 298.15 K (Hartree): -401.89732
Enthalpy at 298.15 K (Hartree): -401.896376
Free energy at 298.15 K (Hartree): -401.935436
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1773.440207931
Atomization energy at 298.15 K (kcal/mol): -1784.9581356261
Atomization enthalpy at 298.15 K (kcal/mol): -1795.034047639
Atomization free energy at 298.15 K (kcal/mol): -1650.0004025051