Molecule SMILES: CC1(CN1)C(=O)CO
Rotational constants A, B, C (GHz): 3.57503, 1.5108, 1.18723
Dipole moment mu (Debye): 4.0101
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1024.1362
Zero-point vibrational energy (Hartree): 0.140596
Internal energy at 0 K (Hartree): -400.988942
Internal energy at 298.15 K (Hartree): -400.980386
Enthalpy at 298.15 K (Hartree): -400.979442
Free energy at 298.15 K (Hartree): -401.022117
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1593.625621454
Atomization energy at 298.15 K (kcal/mol): -1603.365188643
Atomization enthalpy at 298.15 K (kcal/mol): -1612.84873216
Atomization free energy at 298.15 K (kcal/mol): -1480.436803052