Molecule SMILES: CC1CCC11CN1C=O
Rotational constants A, B, C (GHz): 3.3976, 1.05519, 0.91594
Dipole moment mu (Debye): 3.7976
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1329.7722
Zero-point vibrational energy (Hartree): 0.170027
Internal energy at 0 K (Hartree): -403.137754
Internal energy at 298.15 K (Hartree): -403.128704
Enthalpy at 298.15 K (Hartree): -403.12776
Free energy at 298.15 K (Hartree): -403.171759
Heat capacity at 298.15 K (cal/mol K): 33.538
Atomization energy at 0 K (kcal/mol): -1919.491672663
Atomization energy at 298.15 K (kcal/mol): -1931.5881636561
Atomization enthalpy at 298.15 K (kcal/mol): -1942.850067679
Atomization free energy at 298.15 K (kcal/mol): -1784.5816302261