Molecule SMILES: CCCC1(CN1)C(C)=O
Rotational constants A, B, C (GHz): 2.36164, 1.12015, 0.88815
Dipole moment mu (Debye): 2.4381
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1433.6685
Zero-point vibrational energy (Hartree): 0.192101
Internal energy at 0 K (Hartree): -404.352944
Internal energy at 298.15 K (Hartree): -404.342484
Enthalpy at 298.15 K (Hartree): -404.34154
Free energy at 298.15 K (Hartree): -404.38897
Heat capacity at 298.15 K (cal/mol K): 37.822
Atomization energy at 0 K (kcal/mol): -2054.182714459
Atomization energy at 298.15 K (kcal/mol): -2067.1715232501
Atomization enthalpy at 298.15 K (kcal/mol): -2079.619419283
Atomization free energy at 298.15 K (kcal/mol): -1907.169905939