Molecule SMILES: CCC1(NC1C#N)C=O
Rotational constants A, B, C (GHz): 2.1585, 1.3339, 0.94999
Dipole moment mu (Debye): 3.1743
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1246.0537
Zero-point vibrational energy (Hartree): 0.134469
Internal energy at 0 K (Hartree): -418.009087
Internal energy at 298.15 K (Hartree): -417.99979
Enthalpy at 298.15 K (Hartree): -417.998846
Free energy at 298.15 K (Hartree): -418.04358
Heat capacity at 298.15 K (cal/mol K): 32.893
Atomization energy at 0 K (kcal/mol): -1690.4904207301
Atomization energy at 298.15 K (kcal/mol): -1699.7656312591
Atomization enthalpy at 298.15 K (kcal/mol): -1709.248547267
Atomization free energy at 298.15 K (kcal/mol): -1575.6349384241