Molecule SMILES: CC(=N)N(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.1758, 1.54777, 0.97458
Dipole moment mu (Debye): 0.8592
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1224.0752
Zero-point vibrational energy (Hartree): 0.158926
Internal energy at 0 K (Hartree): -419.220603
Internal energy at 298.15 K (Hartree): -419.211455
Enthalpy at 298.15 K (Hartree): -419.21051
Free energy at 298.15 K (Hartree): -419.254802
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -1822.87599446
Atomization energy at 298.15 K (kcal/mol): -1834.021809318
Atomization enthalpy at 298.15 K (kcal/mol): -1844.690089827
Atomization free energy at 298.15 K (kcal/mol): -1694.465062736