Molecule SMILES: C1CC1N2CCOC2=O
Rotational constants A, B, C (GHz): 3.08235, 1.38222, 1.01814
Dipole moment mu (Debye): 4.6197
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1163.2778
Zero-point vibrational energy (Hartree): 0.149356
Internal energy at 0 K (Hartree): -439.118302
Internal energy at 298.15 K (Hartree): -439.110229
Enthalpy at 298.15 K (Hartree): -439.109284
Free energy at 298.15 K (Hartree): -439.151634
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1770.9521347461
Atomization energy at 298.15 K (kcal/mol): -1781.883969035
Atomization enthalpy at 298.15 K (kcal/mol): -1791.959253539
Atomization free energy at 298.15 K (kcal/mol): -1648.734716852