Molecule SMILES: CC1C2CC1(C)C(=N)O2
Rotational constants A, B, C (GHz): 2.50962, 1.68306, 1.30297
Dipole moment mu (Debye): 2.9845
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1061.3041
Zero-point vibrational energy (Hartree): 0.171645
Internal energy at 0 K (Hartree): -403.153132
Internal energy at 298.15 K (Hartree): -403.144802
Enthalpy at 298.15 K (Hartree): -403.143858
Free energy at 298.15 K (Hartree): -403.185478
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1929.1415060651
Atomization energy at 298.15 K (kcal/mol): -1941.6898035381
Atomization enthalpy at 298.15 K (kcal/mol): -1952.951707561
Atomization free energy at 298.15 K (kcal/mol): -1793.1904261971