Molecule SMILES: CNC(=O)C1=CCCC1
Rotational constants A, B, C (GHz): 3.92592, 0.9616, 0.7901
Dipole moment mu (Debye): 3.5246
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1473.4539
Zero-point vibrational energy (Hartree): 0.1718
Internal energy at 0 K (Hartree): -403.202713
Internal energy at 298.15 K (Hartree): -403.193264
Enthalpy at 298.15 K (Hartree): -403.19232
Free energy at 298.15 K (Hartree): -403.237848
Heat capacity at 298.15 K (cal/mol K): 33.779
Atomization energy at 0 K (kcal/mol): -1960.254029794
Atomization energy at 298.15 K (kcal/mol): -1972.100144696
Atomization enthalpy at 298.15 K (kcal/mol): -1983.362048719
Atomization free energy at 298.15 K (kcal/mol): -1826.053072527