Molecule SMILES: CCC1(CC2CN12)C=O
Rotational constants A, B, C (GHz): 2.29269, 1.53903, 1.1675
Dipole moment mu (Debye): 2.7803
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1141.0478
Zero-point vibrational energy (Hartree): 0.1696
Internal energy at 0 K (Hartree): -403.112607
Internal energy at 298.15 K (Hartree): -403.103614
Enthalpy at 298.15 K (Hartree): -403.10267
Free energy at 298.15 K (Hartree): -403.146505
Heat capacity at 298.15 K (cal/mol K): 33.672
Atomization energy at 0 K (kcal/mol): -1903.7117038401
Atomization energy at 298.15 K (kcal/mol): -1915.8439628461
Atomization enthalpy at 298.15 K (kcal/mol): -1927.105866869
Atomization free energy at 298.15 K (kcal/mol): -1768.7345179401