Molecule SMILES: CC12CC(C=C1)N=CO2
Rotational constants A, B, C (GHz): 2.80498, 1.93673, 1.58306
Dipole moment mu (Debye): 2.1434
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 911.2502
Zero-point vibrational energy (Hartree): 0.150126
Internal energy at 0 K (Hartree): -401.969019
Internal energy at 298.15 K (Hartree): -401.96207
Enthalpy at 298.15 K (Hartree): -401.961125
Free energy at 298.15 K (Hartree): -401.999744
Heat capacity at 298.15 K (cal/mol K): 28.965
Atomization energy at 0 K (kcal/mol): -1813.9515614621
Atomization energy at 298.15 K (kcal/mol): -1825.5893433761
Atomization enthalpy at 298.15 K (kcal/mol): -1835.66462788
Atomization free energy at 298.15 K (kcal/mol): -1690.3542512771