Molecule SMILES: CC12CCC1=CC(=N)O2
Rotational constants A, B, C (GHz): 3.12143, 1.50677, 1.21844
Dipole moment mu (Debye): 3.8796
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1061.191
Zero-point vibrational energy (Hartree): 0.148462
Internal energy at 0 K (Hartree): -401.94992
Internal energy at 298.15 K (Hartree): -401.942249
Enthalpy at 298.15 K (Hartree): -401.941305
Free energy at 298.15 K (Hartree): -401.981716
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1801.9667670711
Atomization energy at 298.15 K (kcal/mol): -1813.1514874871
Atomization enthalpy at 298.15 K (kcal/mol): -1823.2273995
Atomization free energy at 298.15 K (kcal/mol): -1679.0415190251