Molecule SMILES: CCC(C)C(=O)C(N)=O
Rotational constants A, B, C (GHz): 3.03396, 0.95183, 0.82709
Dipole moment mu (Debye): 1.1191
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1468.7211
Zero-point vibrational energy (Hartree): 0.168665
Internal energy at 0 K (Hartree): -440.347419
Internal energy at 298.15 K (Hartree): -440.336757
Enthalpy at 298.15 K (Hartree): -440.335812
Free energy at 298.15 K (Hartree): -440.383725
Heat capacity at 298.15 K (cal/mol K): 37.884
Atomization energy at 0 K (kcal/mol): -1914.3824943851
Atomization energy at 298.15 K (kcal/mol): -1925.466813361
Atomization enthalpy at 298.15 K (kcal/mol): -1936.728089875
Atomization free energy at 298.15 K (kcal/mol): -1780.6603264851