Molecule SMILES: NC(=O)C1C2CCC12
Rotational constants A, B, C (GHz): 4.21116, 1.65175, 1.4516
Dipole moment mu (Debye): 3.282
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 906.0889
Zero-point vibrational energy (Hartree): 0.143356
Internal energy at 0 K (Hartree): -363.866652
Internal energy at 298.15 K (Hartree): -363.859045
Enthalpy at 298.15 K (Hartree): -363.858101
Free energy at 298.15 K (Hartree): -363.898862
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1653.563398607
Atomization energy at 298.15 K (kcal/mol): -1663.899099346
Atomization enthalpy at 298.15 K (kcal/mol): -1673.382642863
Atomization free energy at 298.15 K (kcal/mol): -1540.025057692