Molecule SMILES: CC1(CNC1=O)C
Rotational constants A, B, C (GHz): 3.41126, 2.58978, 2.19606
Dipole moment mu (Debye): 3.4842
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 703.5296
Zero-point vibrational energy (Hartree): 0.136142
Internal energy at 0 K (Hartree): -325.809179
Internal energy at 298.15 K (Hartree): -325.80157
Enthalpy at 298.15 K (Hartree): -325.800626
Free energy at 298.15 K (Hartree): -325.840507
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1521.346624798
Atomization energy at 298.15 K (kcal/mol): -1530.7918902661
Atomization enthalpy at 298.15 K (kcal/mol): -1539.683065287
Atomization free energy at 298.15 K (kcal/mol): -1416.3819393501