Molecule SMILES: CC1CCC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.84577, 1.35705, 0.96008
Dipole moment mu (Debye): 1.4706
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1222.0532
Zero-point vibrational energy (Hartree): 0.161431
Internal energy at 0 K (Hartree): -419.279446
Internal energy at 298.15 K (Hartree): -419.270998
Enthalpy at 298.15 K (Hartree): -419.270054
Free energy at 298.15 K (Hartree): -419.312704
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1859.800506547
Atomization energy at 298.15 K (kcal/mol): -1871.3855777051
Atomization enthalpy at 298.15 K (kcal/mol): -1882.0544857231
Atomization free energy at 298.15 K (kcal/mol): -1730.7990888541