Molecule SMILES: CC1(COC1)CC(=O)N
Rotational constants A, B, C (GHz): 3.27584, 0.99689, 0.97577
Dipole moment mu (Debye): 4.6652
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1310.4376
Zero-point vibrational energy (Hartree): 0.169499
Internal energy at 0 K (Hartree): -440.302681
Internal energy at 298.15 K (Hartree): -440.292733
Enthalpy at 298.15 K (Hartree): -440.291789
Free energy at 298.15 K (Hartree): -440.338489
Heat capacity at 298.15 K (cal/mol K): 35.714
Atomization energy at 0 K (kcal/mol): -1886.3089967431
Atomization energy at 298.15 K (kcal/mol): -1897.841357145
Atomization enthalpy at 298.15 K (kcal/mol): -1909.103261168
Atomization free energy at 298.15 K (kcal/mol): -1752.274329361