Molecule SMILES: CC1CN(C(N)=O)C1=O
Rotational constants A, B, C (GHz): 3.06461, 1.23485, 0.93516
Dipole moment mu (Debye): 1.9072
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1236.7015
Zero-point vibrational energy (Hartree): 0.135855
Internal energy at 0 K (Hartree): -455.222308
Internal energy at 298.15 K (Hartree): -455.213061
Enthalpy at 298.15 K (Hartree): -455.212116
Free energy at 298.15 K (Hartree): -455.257028
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1687.612664456
Atomization energy at 298.15 K (kcal/mol): -1696.918622926
Atomization enthalpy at 298.15 K (kcal/mol): -1706.400911425
Atomization free energy at 298.15 K (kcal/mol): -1572.643603021