Molecule SMILES: CC1(COC(=O)N1)C
Rotational constants A, B, C (GHz): 3.81416, 1.60011, 1.5057
Dipole moment mu (Debye): 5.0856
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 915.372
Zero-point vibrational energy (Hartree): 0.142554
Internal energy at 0 K (Hartree): -401.063352
Internal energy at 298.15 K (Hartree): -401.055542
Enthalpy at 298.15 K (Hartree): -401.054598
Free energy at 298.15 K (Hartree): -401.095184
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1640.3185661441
Atomization energy at 298.15 K (kcal/mol): -1650.526255047
Atomization enthalpy at 298.15 K (kcal/mol): -1660.009798564
Atomization free energy at 298.15 K (kcal/mol): -1526.287003155