Molecule SMILES: CC1(CCC11CN1)C=O
Rotational constants A, B, C (GHz): 2.22614, 1.48749, 1.30445
Dipole moment mu (Debye): 2.4577
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1106.9942
Zero-point vibrational energy (Hartree): 0.169591
Internal energy at 0 K (Hartree): -403.122719
Internal energy at 298.15 K (Hartree): -403.113564
Enthalpy at 298.15 K (Hartree): -403.11262
Free energy at 298.15 K (Hartree): -403.156926
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1910.0570748481
Atomization energy at 298.15 K (kcal/mol): -1922.0876773961
Atomization enthalpy at 298.15 K (kcal/mol): -1933.349581419
Atomization free energy at 298.15 K (kcal/mol): -1775.2737892291