Molecule SMILES: CCC12CC(C1)C(=N)O2
Rotational constants A, B, C (GHz): 3.0806, 1.34334, 1.14884
Dipole moment mu (Debye): 3.2371
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1152.473
Zero-point vibrational energy (Hartree): 0.172168
Internal energy at 0 K (Hartree): -403.155302
Internal energy at 298.15 K (Hartree): -403.147209
Enthalpy at 298.15 K (Hartree): -403.146265
Free energy at 298.15 K (Hartree): -403.187875
Heat capacity at 298.15 K (cal/mol K): 32.011
Atomization energy at 0 K (kcal/mol): -1930.5032005951
Atomization energy at 298.15 K (kcal/mol): -1943.2002177011
Atomization enthalpy at 298.15 K (kcal/mol): -1954.462121724
Atomization free energy at 298.15 K (kcal/mol): -1794.6945652701