Molecule SMILES: CCc1cn(cn1)C=O
Rotational constants A, B, C (GHz): 4.817, 0.91658, 0.77743
Dipole moment mu (Debye): 3.0103
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1431.2509
Zero-point vibrational energy (Hartree): 0.13655
Internal energy at 0 K (Hartree): -418.071706
Internal energy at 298.15 K (Hartree): -418.063238
Enthalpy at 298.15 K (Hartree): -418.062294
Free energy at 298.15 K (Hartree): -418.105451
Heat capacity at 298.15 K (cal/mol K): 30.458
Atomization energy at 0 K (kcal/mol): -1729.784406801
Atomization energy at 298.15 K (kcal/mol): -1739.5798222911
Atomization enthalpy at 298.15 K (kcal/mol): -1749.0627382991
Atomization free energy at 298.15 K (kcal/mol): -1614.4595477631