Molecule SMILES: CC1(C)NC11COC1=O
Rotational constants A, B, C (GHz): 2.66729, 1.44426, 1.12389
Dipole moment mu (Debye): 3.2547
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1124.6505
Zero-point vibrational energy (Hartree): 0.146541
Internal energy at 0 K (Hartree): -439.094044
Internal energy at 298.15 K (Hartree): -439.085239
Enthalpy at 298.15 K (Hartree): -439.084294
Free energy at 298.15 K (Hartree): -439.127278
Heat capacity at 298.15 K (cal/mol K): 32.767
Atomization energy at 0 K (kcal/mol): -1755.730021424
Atomization energy at 298.15 K (kcal/mol): -1766.2025191251
Atomization enthalpy at 298.15 K (kcal/mol): -1776.277803629
Atomization free energy at 298.15 K (kcal/mol): -1633.451107648