Molecule SMILES: CC12C(O)CC11CN2C1
Rotational constants A, B, C (GHz): 2.55341, 1.71768, 1.47051
Dipole moment mu (Debye): 3.1121
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1001.1283
Zero-point vibrational energy (Hartree): 0.170282
Internal energy at 0 K (Hartree): -402.983198
Internal energy at 298.15 K (Hartree): -402.974999
Enthalpy at 298.15 K (Hartree): -402.974055
Free energy at 298.15 K (Hartree): -403.015207
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -1822.5063916591
Atomization energy at 298.15 K (kcal/mol): -1835.1368928111
Atomization enthalpy at 298.15 K (kcal/mol): -1846.398796834
Atomization free energy at 298.15 K (kcal/mol): -1686.343841258