Molecule SMILES: CC(NC=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.29578, 1.25657, 1.03758
Dipole moment mu (Debye): 2.9454
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1268.3572
Zero-point vibrational energy (Hartree): 0.181792
Internal energy at 0 K (Hartree): -420.411344
Internal energy at 298.15 K (Hartree): -420.401349
Enthalpy at 298.15 K (Hartree): -420.400405
Free energy at 298.15 K (Hartree): -420.446689
Heat capacity at 298.15 K (cal/mol K): 36.769
Atomization energy at 0 K (kcal/mol): -1942.225068715
Atomization energy at 298.15 K (kcal/mol): -1954.616488938
Atomization enthalpy at 298.15 K (kcal/mol): -1966.471388966
Atomization free energy at 298.15 K (kcal/mol): -1801.162300533