Molecule SMILES: CC1C2CC1(O2)C1CN1
Rotational constants A, B, C (GHz): 2.60951, 1.46004, 1.18551
Dipole moment mu (Debye): 3.1484
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1126.0679
Zero-point vibrational energy (Hartree): 0.170976
Internal energy at 0 K (Hartree): -403.050795
Internal energy at 298.15 K (Hartree): -403.042456
Enthalpy at 298.15 K (Hartree): -403.041512
Free energy at 298.15 K (Hartree): -403.084168
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1864.9241175321
Atomization energy at 298.15 K (kcal/mol): -1877.4667674241
Atomization enthalpy at 298.15 K (kcal/mol): -1888.728671447
Atomization free energy at 298.15 K (kcal/mol): -1729.617489407