Molecule SMILES: CC1(CC1)N=C(C=O)N
Rotational constants A, B, C (GHz): 3.67698, 0.92333, 0.89886
Dipole moment mu (Debye): 2.5352
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1377.3416
Zero-point vibrational energy (Hartree): 0.157511
Internal energy at 0 K (Hartree): -419.212393
Internal energy at 298.15 K (Hartree): -419.202851
Enthalpy at 298.15 K (Hartree): -419.201907
Free energy at 298.15 K (Hartree): -419.246693
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -1817.7241455701
Atomization energy at 298.15 K (kcal/mol): -1828.6227218821
Atomization enthalpy at 298.15 K (kcal/mol): -1839.2916299
Atomization free energy at 298.15 K (kcal/mol): -1689.376592255