Molecule SMILES: CC1(C)OC2C1NC2=O
Rotational constants A, B, C (GHz): 3.45933, 1.27844, 1.21975
Dipole moment mu (Debye): 4.516
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1091.9183
Zero-point vibrational energy (Hartree): 0.146561
Internal energy at 0 K (Hartree): -439.088658
Internal energy at 298.15 K (Hartree): -439.080238
Enthalpy at 298.15 K (Hartree): -439.079294
Free energy at 298.15 K (Hartree): -439.121348
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1752.3502579501
Atomization energy at 298.15 K (kcal/mol): -1763.064346616
Atomization enthalpy at 298.15 K (kcal/mol): -1773.140258629
Atomization free energy at 298.15 K (kcal/mol): -1629.729979278