Molecule SMILES: CC1(CC1)NC(=O)CO
Rotational constants A, B, C (GHz): 3.7333, 0.86578, 0.8428
Dipole moment mu (Debye): 4.1462
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1466.8612
Zero-point vibrational energy (Hartree): 0.169162
Internal energy at 0 K (Hartree): -440.304188
Internal energy at 298.15 K (Hartree): -440.294246
Enthalpy at 298.15 K (Hartree): -440.293301
Free energy at 298.15 K (Hartree): -440.339721
Heat capacity at 298.15 K (cal/mol K): 36.354
Atomization energy at 0 K (kcal/mol): -1887.2546528061
Atomization energy at 298.15 K (kcal/mol): -1898.790778262
Atomization enthalpy at 298.15 K (kcal/mol): -1910.052054776
Atomization free energy at 298.15 K (kcal/mol): -1753.047420449