Molecule SMILES: NC(=O)C1(CO1)C1CC1
Rotational constants A, B, C (GHz): 2.6661, 1.37584, 1.11053
Dipole moment mu (Debye): 2.1356
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1142.9117
Zero-point vibrational energy (Hartree): 0.147017
Internal energy at 0 K (Hartree): -439.086583
Internal energy at 298.15 K (Hartree): -439.077756
Enthalpy at 298.15 K (Hartree): -439.076811
Free energy at 298.15 K (Hartree): -439.120362
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1751.048176775
Atomization energy at 298.15 K (kcal/mol): -1761.5068692781
Atomization enthalpy at 298.15 K (kcal/mol): -1771.582153782
Atomization free energy at 298.15 K (kcal/mol): -1629.111255404