Molecule SMILES: CC1(C)NC1COC=O
Rotational constants A, B, C (GHz): 3.97315, 0.76123, 0.74145
Dipole moment mu (Debye): 5.0874
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1603.2696
Zero-point vibrational energy (Hartree): 0.16873
Internal energy at 0 K (Hartree): -440.288511
Internal energy at 298.15 K (Hartree): -440.278445
Enthalpy at 298.15 K (Hartree): -440.277501
Free energy at 298.15 K (Hartree): -440.324353
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -1877.4171942131
Atomization energy at 298.15 K (kcal/mol): -1888.875508553
Atomization enthalpy at 298.15 K (kcal/mol): -1900.137412576
Atomization free energy at 298.15 K (kcal/mol): -1743.403862137