Molecule SMILES: CN1CC(O)CCC1=O
Rotational constants A, B, C (GHz): 2.77471, 1.28725, 0.91794
Dipole moment mu (Debye): 3.4809
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1267.2862
Zero-point vibrational energy (Hartree): 0.171869
Internal energy at 0 K (Hartree): -440.330556
Internal energy at 298.15 K (Hartree): -440.321398
Enthalpy at 298.15 K (Hartree): -440.320453
Free energy at 298.15 K (Hartree): -440.364512
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1903.800810118
Atomization energy at 298.15 K (kcal/mol): -1915.82890263
Atomization enthalpy at 298.15 K (kcal/mol): -1927.090179144
Atomization free energy at 298.15 K (kcal/mol): -1768.603996068