Molecule SMILES: CC1(CN1C(=O)N)C
Rotational constants A, B, C (GHz): 3.56561, 1.55579, 1.35704
Dipole moment mu (Debye): 3.1813
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 986.397
Zero-point vibrational energy (Hartree): 0.152708
Internal energy at 0 K (Hartree): -381.146501
Internal energy at 298.15 K (Hartree): -381.137664
Enthalpy at 298.15 K (Hartree): -381.13672
Free energy at 298.15 K (Hartree): -381.179479
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1680.22437349
Atomization energy at 298.15 K (kcal/mol): -1690.676163394
Atomization enthalpy at 298.15 K (kcal/mol): -1700.752702916
Atomization free energy at 298.15 K (kcal/mol): -1560.1743716821