Molecule SMILES: CCC12C3CC(N13)C2=O
Rotational constants A, B, C (GHz): 2.67324, 1.58418, 1.22564
Dipole moment mu (Debye): 2.8081
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1073.3423
Zero-point vibrational energy (Hartree): 0.14782
Internal energy at 0 K (Hartree): -401.91657
Internal energy at 298.15 K (Hartree): -401.908541
Enthalpy at 298.15 K (Hartree): -401.907596
Free energy at 298.15 K (Hartree): -401.949557
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1781.039341921
Atomization energy at 298.15 K (kcal/mol): -1791.9994141151
Atomization enthalpy at 298.15 K (kcal/mol): -1802.074698619
Atomization free energy at 298.15 K (kcal/mol): -1658.8614570941