Molecule SMILES: CC12CC1C=CC(=N)O2
Rotational constants A, B, C (GHz): 2.76825, 1.62907, 1.19504
Dipole moment mu (Debye): 4.0133
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1067.0142
Zero-point vibrational energy (Hartree): 0.148424
Internal energy at 0 K (Hartree): -401.959271
Internal energy at 298.15 K (Hartree): -401.951418
Enthalpy at 298.15 K (Hartree): -401.950474
Free energy at 298.15 K (Hartree): -401.99148
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1807.8346037301
Atomization energy at 298.15 K (kcal/mol): -1818.9051175081
Atomization enthalpy at 298.15 K (kcal/mol): -1828.981029521
Atomization free energy at 298.15 K (kcal/mol): -1685.1685169011