Molecule SMILES: CC1(COC1)C(=O)N
Rotational constants A, B, C (GHz): 3.13226, 1.64223, 1.56934
Dipole moment mu (Debye): 3.7598
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 910.5238
Zero-point vibrational energy (Hartree): 0.141109
Internal energy at 0 K (Hartree): -401.011131
Internal energy at 298.15 K (Hartree): -401.002339
Enthalpy at 298.15 K (Hartree): -401.001395
Free energy at 298.15 K (Hartree): -401.045366
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1607.5494186551
Atomization energy at 298.15 K (kcal/mol): -1617.14089372
Atomization enthalpy at 298.15 K (kcal/mol): -1626.624437237
Atomization free energy at 298.15 K (kcal/mol): -1495.025759793