Molecule SMILES: C1C(CC1=O)NC=O
Rotational constants A, B, C (GHz): 7.01972, 0.97786, 0.95693
Dipole moment mu (Debye): 3.1795
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1176.1074
Zero-point vibrational energy (Hartree): 0.117755
Internal energy at 0 K (Hartree): -399.829954
Internal energy at 298.15 K (Hartree): -399.8221
Enthalpy at 298.15 K (Hartree): -399.821156
Free energy at 298.15 K (Hartree): -399.863495
Heat capacity at 298.15 K (cal/mol K): 27.835
Atomization energy at 0 K (kcal/mol): -1494.201840476
Atomization energy at 298.15 K (kcal/mol): -1502.604813495
Atomization enthalpy at 298.15 K (kcal/mol): -1510.902365002
Atomization free energy at 298.15 K (kcal/mol): -1394.61365214