Molecule SMILES: CC12CCC1(C)C(=N)O2
Rotational constants A, B, C (GHz): 2.15343, 1.63771, 1.4817
Dipole moment mu (Debye): 2.8494
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1059.5129
Zero-point vibrational energy (Hartree): 0.169984
Internal energy at 0 K (Hartree): -403.154148
Internal energy at 298.15 K (Hartree): -403.14521
Enthalpy at 298.15 K (Hartree): -403.144266
Free energy at 298.15 K (Hartree): -403.187286
Heat capacity at 298.15 K (cal/mol K): 34.251
Atomization energy at 0 K (kcal/mol): -1929.7790552091
Atomization energy at 298.15 K (kcal/mol): -1941.9458272101
Atomization enthalpy at 298.15 K (kcal/mol): -1953.207731233
Atomization free energy at 298.15 K (kcal/mol): -1794.3249624691