Molecule SMILES: CC1N(C)C(=O)C=C1C
Rotational constants A, B, C (GHz): 2.43242, 1.50406, 1.00092
Dipole moment mu (Debye): 4.5194
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1226.071
Zero-point vibrational energy (Hartree): 0.170328
Internal energy at 0 K (Hartree): -403.213265
Internal energy at 298.15 K (Hartree): -403.203695
Enthalpy at 298.15 K (Hartree): -403.202751
Free energy at 298.15 K (Hartree): -403.247413
Heat capacity at 298.15 K (cal/mol K): 34.937
Atomization energy at 0 K (kcal/mol): -1966.875504762
Atomization energy at 298.15 K (kcal/mol): -1978.645691075
Atomization enthalpy at 298.15 K (kcal/mol): -1989.907595098
Atomization free energy at 298.15 K (kcal/mol): -1832.055196112