Molecule SMILES: CC1CC23CC12N=CO3
Rotational constants A, B, C (GHz): 3.4641, 1.52956, 1.40166
Dipole moment mu (Debye): 1.3025
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 987.1521
Zero-point vibrational energy (Hartree): 0.148659
Internal energy at 0 K (Hartree): -401.908059
Internal energy at 298.15 K (Hartree): -401.900757
Enthalpy at 298.15 K (Hartree): -401.899813
Free energy at 298.15 K (Hartree): -401.939367
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1775.698612822
Atomization energy at 298.15 K (kcal/mol): -1787.1148840591
Atomization enthalpy at 298.15 K (kcal/mol): -1797.190796072
Atomization free energy at 298.15 K (kcal/mol): -1652.4671403841