Molecule SMILES: CC1=C(N(C(=O)C1)C)C
Rotational constants A, B, C (GHz): 2.35997, 1.53856, 0.95341
Dipole moment mu (Debye): 3.6162
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1253.5573
Zero-point vibrational energy (Hartree): 0.169574
Internal energy at 0 K (Hartree): -403.214864
Internal energy at 298.15 K (Hartree): -403.205058
Enthalpy at 298.15 K (Hartree): -403.204114
Free energy at 298.15 K (Hartree): -403.24923
Heat capacity at 298.15 K (cal/mol K): 35.571
Atomization energy at 0 K (kcal/mol): -1967.878891653
Atomization energy at 298.15 K (kcal/mol): -1979.500985842
Atomization enthalpy at 298.15 K (kcal/mol): -1990.762889865
Atomization free energy at 298.15 K (kcal/mol): -1833.195379965