Molecule SMILES: NC(=O)C1NC1C1CC1
Rotational constants A, B, C (GHz): 3.18795, 1.068, 0.86937
Dipole moment mu (Debye): 4.3329
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1340.0984
Zero-point vibrational energy (Hartree): 0.159494
Internal energy at 0 K (Hartree): -419.192896
Internal energy at 298.15 K (Hartree): -419.183692
Enthalpy at 298.15 K (Hartree): -419.182748
Free energy at 298.15 K (Hartree): -419.229111
Heat capacity at 298.15 K (cal/mol K): 33.932
Atomization energy at 0 K (kcal/mol): -1805.489602597
Atomization energy at 298.15 K (kcal/mol): -1816.600276951
Atomization enthalpy at 298.15 K (kcal/mol): -1827.269184969
Atomization free energy at 298.15 K (kcal/mol): -1678.343729017