Molecule SMILES: CC1(CO)CC1NC=O
Rotational constants A, B, C (GHz): 2.95245, 1.00824, 0.91709
Dipole moment mu (Debye): 2.4532
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1347.6143
Zero-point vibrational energy (Hartree): 0.169138
Internal energy at 0 K (Hartree): -440.292116
Internal energy at 298.15 K (Hartree): -440.281883
Enthalpy at 298.15 K (Hartree): -440.280939
Free energy at 298.15 K (Hartree): -440.327776
Heat capacity at 298.15 K (cal/mol K): 36.619
Atomization energy at 0 K (kcal/mol): -1879.6793641581
Atomization energy at 298.15 K (kcal/mol): -1891.032884495
Atomization enthalpy at 298.15 K (kcal/mol): -1902.294788518
Atomization free energy at 298.15 K (kcal/mol): -1745.551825444