Molecule SMILES: CC(C)C(C)C(N)=O
Rotational constants A, B, C (GHz): 2.78979, 1.48868, 1.21705
Dipole moment mu (Debye): 3.259
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1112.4652
Zero-point vibrational energy (Hartree): 0.186609
Internal energy at 0 K (Hartree): -366.313498
Internal energy at 298.15 K (Hartree): -366.303106
Enthalpy at 298.15 K (Hartree): -366.302161
Free energy at 298.15 K (Hartree): -366.349016
Heat capacity at 298.15 K (cal/mol K): 37.09
Atomization energy at 0 K (kcal/mol): -1933.278045393
Atomization energy at 298.15 K (kcal/mol): -1945.4203445431
Atomization enthalpy at 298.15 K (kcal/mol): -1957.275244571
Atomization free energy at 298.15 K (kcal/mol): -1795.0735807061