Molecule SMILES: CCN1C=CC(C)C1=O
Rotational constants A, B, C (GHz): 2.73768, 1.27436, 1.02917
Dipole moment mu (Debye): 2.9995
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1256.6947
Zero-point vibrational energy (Hartree): 0.170721
Internal energy at 0 K (Hartree): -403.204871
Internal energy at 298.15 K (Hartree): -403.195508
Enthalpy at 298.15 K (Hartree): -403.194563
Free energy at 298.15 K (Hartree): -403.2396
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -1961.6081942161
Atomization energy at 298.15 K (kcal/mol): -1973.5082748921
Atomization enthalpy at 298.15 K (kcal/mol): -1984.769551406
Atomization free energy at 298.15 K (kcal/mol): -1827.152468295