Molecule SMILES: CC(C)C1(O)CNC1=O
Rotational constants A, B, C (GHz): 2.06723, 1.432, 1.40764
Dipole moment mu (Debye): 3.281
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1112.838
Zero-point vibrational energy (Hartree): 0.169015
Internal energy at 0 K (Hartree): -440.308519
Internal energy at 298.15 K (Hartree): -440.298473
Enthalpy at 298.15 K (Hartree): -440.297528
Free energy at 298.15 K (Hartree): -440.343244
Heat capacity at 298.15 K (cal/mol K): 36.868
Atomization energy at 0 K (kcal/mol): -1889.9723942851
Atomization energy at 298.15 K (kcal/mol): -1901.443258805
Atomization enthalpy at 298.15 K (kcal/mol): -1912.704535319
Atomization free energy at 298.15 K (kcal/mol): -1755.2581346561