Molecule SMILES: CC1CNCC(=O)CO1
Rotational constants A, B, C (GHz): 2.9073, 1.26685, 0.9641
Dipole moment mu (Debye): 2.498
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1246.579
Zero-point vibrational energy (Hartree): 0.171428
Internal energy at 0 K (Hartree): -440.294868
Internal energy at 298.15 K (Hartree): -440.286017
Enthalpy at 298.15 K (Hartree): -440.285073
Free energy at 298.15 K (Hartree): -440.328717
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1881.4062689261
Atomization energy at 298.15 K (kcal/mol): -1893.6270067011
Atomization enthalpy at 298.15 K (kcal/mol): -1904.888910724
Atomization free energy at 298.15 K (kcal/mol): -1746.142311413