Molecule SMILES: CC1(COC=O)CN1
Rotational constants A, B, C (GHz): 3.9895, 1.22731, 1.15076
Dipole moment mu (Debye): 4.7527
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1087.6794
Zero-point vibrational energy (Hartree): 0.141049
Internal energy at 0 K (Hartree): -400.996469
Internal energy at 298.15 K (Hartree): -400.987965
Enthalpy at 298.15 K (Hartree): -400.987021
Free energy at 298.15 K (Hartree): -401.030137
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1598.3488816971
Atomization energy at 298.15 K (kcal/mol): -1608.121079354
Atomization enthalpy at 298.15 K (kcal/mol): -1617.6046228711
Atomization free energy at 298.15 K (kcal/mol): -1485.469425232