Molecule SMILES: CC12CCC1N(C2)C=O
Rotational constants A, B, C (GHz): 3.12292, 1.20167, 1.01894
Dipole moment mu (Debye): 4.4103
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1233.5826
Zero-point vibrational energy (Hartree): 0.170798
Internal energy at 0 K (Hartree): -403.152114
Internal energy at 298.15 K (Hartree): -403.143298
Enthalpy at 298.15 K (Hartree): -403.142353
Free energy at 298.15 K (Hartree): -403.186612
Heat capacity at 298.15 K (cal/mol K): 32.64
Atomization energy at 0 K (kcal/mol): -1928.502701903
Atomization energy at 298.15 K (kcal/mol): -1940.7460300021
Atomization enthalpy at 298.15 K (kcal/mol): -1952.007306516
Atomization free energy at 298.15 K (kcal/mol): -1793.9020214031