Molecule SMILES: CC(C)C12CC1N=CO2
Rotational constants A, B, C (GHz): 3.17503, 1.34206, 1.13082
Dipole moment mu (Debye): 1.8726
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1151.2124
Zero-point vibrational energy (Hartree): 0.170953
Internal energy at 0 K (Hartree): -403.154426
Internal energy at 298.15 K (Hartree): -403.145866
Enthalpy at 298.15 K (Hartree): -403.144922
Free energy at 298.15 K (Hartree): -403.187543
Heat capacity at 298.15 K (cal/mol K): 33.062
Atomization energy at 0 K (kcal/mol): -1929.9535027111
Atomization energy at 298.15 K (kcal/mol): -1942.3574731141
Atomization enthalpy at 298.15 K (kcal/mol): -1953.619377137
Atomization free energy at 298.15 K (kcal/mol): -1794.4862322821