Molecule SMILES: O=C1CC2CC2C(=O)N1
Rotational constants A, B, C (GHz): 2.40762, 1.75421, 1.13901
Dipole moment mu (Debye): 3.3312
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1041.0684
Zero-point vibrational energy (Hartree): 0.126812
Internal energy at 0 K (Hartree): -437.960282
Internal energy at 298.15 K (Hartree): -437.953023
Enthalpy at 298.15 K (Hartree): -437.952079
Free energy at 298.15 K (Hartree): -437.992238
Heat capacity at 298.15 K (cal/mol K): 28.096
Atomization energy at 0 K (kcal/mol): -1672.1357824801
Atomization energy at 298.15 K (kcal/mol): -1681.8013036071
Atomization enthalpy at 298.15 K (kcal/mol): -1690.69122361
Atomization free energy at 298.15 K (kcal/mol): -1562.425873974