Molecule SMILES: C1CC(=O)CNCC=C1
Rotational constants A, B, C (GHz): 2.01326, 1.79179, 1.22129
Dipole moment mu (Debye): 2.3436
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1097.9951
Zero-point vibrational energy (Hartree): 0.173183
Internal energy at 0 K (Hartree): -403.157722
Internal energy at 298.15 K (Hartree): -403.149432
Enthalpy at 298.15 K (Hartree): -403.148487
Free energy at 298.15 K (Hartree): -403.190484
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1932.021772375
Atomization energy at 298.15 K (kcal/mol): -1944.5951702081
Atomization enthalpy at 298.15 K (kcal/mol): -1955.856446722
Atomization free energy at 298.15 K (kcal/mol): -1796.3317362511