Molecule SMILES: N=C1NC(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.96831, 1.44081, 1.05691
Dipole moment mu (Debye): 0.9504
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1115.0076
Zero-point vibrational energy (Hartree): 0.137837
Internal energy at 0 K (Hartree): -418.060652
Internal energy at 298.15 K (Hartree): -418.052923
Enthalpy at 298.15 K (Hartree): -418.051979
Free energy at 298.15 K (Hartree): -418.093311
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1722.847922315
Atomization energy at 298.15 K (kcal/mol): -1733.107066956
Atomization enthalpy at 298.15 K (kcal/mol): -1742.589982964
Atomization free energy at 298.15 K (kcal/mol): -1606.841588503