Molecule SMILES: CC12C3CN1CC23C=O
Rotational constants A, B, C (GHz): 2.74894, 1.48819, 1.25558
Dipole moment mu (Debye): 3.0941
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1061.3109
Zero-point vibrational energy (Hartree): 0.147353
Internal energy at 0 K (Hartree): -401.889491
Internal energy at 298.15 K (Hartree): -401.881481
Enthalpy at 298.15 K (Hartree): -401.880537
Free energy at 298.15 K (Hartree): -401.922007
Heat capacity at 298.15 K (cal/mol K): 30.469
Atomization energy at 0 K (kcal/mol): -1764.0470257101
Atomization energy at 298.15 K (kcal/mol): -1775.0190205751
Atomization enthalpy at 298.15 K (kcal/mol): -1785.094932588
Atomization free energy at 298.15 K (kcal/mol): -1641.573584144