Molecule SMILES: CCCC(C)C(N)=O
Rotational constants A, B, C (GHz): 3.43259, 1.01432, 0.92968
Dipole moment mu (Debye): 3.4046
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1363.9676
Zero-point vibrational energy (Hartree): 0.186868
Internal energy at 0 K (Hartree): -366.31302
Internal energy at 298.15 K (Hartree): -366.302455
Enthalpy at 298.15 K (Hartree): -366.301511
Free energy at 298.15 K (Hartree): -366.349867
Heat capacity at 298.15 K (cal/mol K): 36.55
Atomization energy at 0 K (kcal/mol): -1932.9780960911
Atomization energy at 298.15 K (kcal/mol): -1945.0118361841
Atomization enthalpy at 298.15 K (kcal/mol): -1956.867363721
Atomization free energy at 298.15 K (kcal/mol): -1795.6075908651