Molecule SMILES: CCC1CCC1C(C)=O
Rotational constants A, B, C (GHz): 2.18258, 1.20019, 0.96004
Dipole moment mu (Debye): 2.5549
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1384.1874
Zero-point vibrational energy (Hartree): 0.204024
Internal energy at 0 K (Hartree): -388.310529
Internal energy at 298.15 K (Hartree): -388.300152
Enthalpy at 298.15 K (Hartree): -388.299208
Free energy at 298.15 K (Hartree): -388.346697
Heat capacity at 298.15 K (cal/mol K): 37.508
Atomization energy at 0 K (kcal/mol): -2176.171091568
Atomization energy at 298.15 K (kcal/mol): -2190.1011638591
Atomization enthalpy at 298.15 K (kcal/mol): -2203.142055897
Atomization free energy at 298.15 K (kcal/mol): -2022.8700153591