Molecule SMILES: NC(=O)CC1CCC1=O
Rotational constants A, B, C (GHz): 3.23913, 1.07583, 0.84496
Dipole moment mu (Debye): 3.9396
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1331.0652
Zero-point vibrational energy (Hartree): 0.147098
Internal energy at 0 K (Hartree): -439.135233
Internal energy at 298.15 K (Hartree): -439.126256
Enthalpy at 298.15 K (Hartree): -439.125312
Free energy at 298.15 K (Hartree): -439.16997
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1781.5764896251
Atomization energy at 298.15 K (kcal/mol): -1791.9410557781
Atomization enthalpy at 298.15 K (kcal/mol): -1802.016967791
Atomization free energy at 298.15 K (kcal/mol): -1660.240721876