Molecule SMILES: CC1CC2CC(C=O)N12
Rotational constants A, B, C (GHz): 2.29281, 1.63241, 1.13076
Dipole moment mu (Debye): 3.1268
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1127.9671
Zero-point vibrational energy (Hartree): 0.170466
Internal energy at 0 K (Hartree): -403.103741
Internal energy at 298.15 K (Hartree): -403.095168
Enthalpy at 298.15 K (Hartree): -403.094224
Free energy at 298.15 K (Hartree): -403.137375
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1898.1482090461
Atomization energy at 298.15 K (kcal/mol): -1910.5440218321
Atomization enthalpy at 298.15 K (kcal/mol): -1921.805925855
Atomization free energy at 298.15 K (kcal/mol): -1763.0053607701