Molecule SMILES: CNC(=O)C1CC1C
Rotational constants A, B, C (GHz): 4.19125, 1.22432, 1.14492
Dipole moment mu (Debye): 3.2941
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1145.8471
Zero-point vibrational energy (Hartree): 0.16501
Internal energy at 0 K (Hartree): -365.091907
Internal energy at 298.15 K (Hartree): -365.082754
Enthalpy at 298.15 K (Hartree): -365.08181
Free energy at 298.15 K (Hartree): -365.125993
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1794.570318488
Atomization energy at 298.15 K (kcal/mol): -1805.712995801
Atomization enthalpy at 298.15 K (kcal/mol): -1816.382531328
Atomization free energy at 298.15 K (kcal/mol): -1668.838222685