Molecule SMILES: NC(=O)NC12CC1CC2
Rotational constants A, B, C (GHz): 4.12149, 0.99162, 0.92646
Dipole moment mu (Debye): 3.7347
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1319.193
Zero-point vibrational energy (Hartree): 0.160076
Internal energy at 0 K (Hartree): -419.217612
Internal energy at 298.15 K (Hartree): -419.208765
Enthalpy at 298.15 K (Hartree): -419.20782
Free energy at 298.15 K (Hartree): -419.251771
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1820.999115041
Atomization energy at 298.15 K (kcal/mol): -1832.333810108
Atomization enthalpy at 298.15 K (kcal/mol): -1843.002090617
Atomization free energy at 298.15 K (kcal/mol): -1692.563082957