Molecule SMILES: CC(C)CNC=O
Rotational constants A, B, C (GHz): 5.07605, 1.40889, 1.31261
Dipole moment mu (Debye): 3.6758
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 981.46
Zero-point vibrational energy (Hartree): 0.159125
Internal energy at 0 K (Hartree): -327.014214
Internal energy at 298.15 K (Hartree): -327.00557
Enthalpy at 298.15 K (Hartree): -327.004626
Free energy at 298.15 K (Hartree): -327.048002
Heat capacity at 298.15 K (cal/mol K): 30.198
Atomization energy at 0 K (kcal/mol): -1649.665312699
Atomization energy at 298.15 K (kcal/mol): -1660.23821184
Atomization enthalpy at 298.15 K (kcal/mol): -1670.315378871
Atomization free energy at 298.15 K (kcal/mol): -1532.873337619