Molecule SMILES: C1CC(=O)C2=C1NCC2
Rotational constants A, B, C (GHz): 2.93012, 1.53222, 1.03496
Dipole moment mu (Debye): 5.4078
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1131.4645
Zero-point vibrational energy (Hartree): 0.150765
Internal energy at 0 K (Hartree): -402.002314
Internal energy at 298.15 K (Hartree): -401.994661
Enthalpy at 298.15 K (Hartree): -401.993717
Free energy at 298.15 K (Hartree): -402.034635
Heat capacity at 298.15 K (cal/mol K): 29.356
Atomization energy at 0 K (kcal/mol): -1834.8444736171
Atomization energy at 298.15 K (kcal/mol): -1846.0404891951
Atomization enthalpy at 298.15 K (kcal/mol): -1856.116401208
Atomization free energy at 298.15 K (kcal/mol): -1712.2486677961