Molecule SMILES: CC1CNC(=O)NC1
Rotational constants A, B, C (GHz): 4.72038, 1.47164, 1.17195
Dipole moment mu (Debye): 4.2963
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1020.99
Zero-point vibrational energy (Hartree): 0.156589
Internal energy at 0 K (Hartree): -381.181698
Internal energy at 298.15 K (Hartree): -381.17378
Enthalpy at 298.15 K (Hartree): -381.172836
Free energy at 298.15 K (Hartree): -381.213898
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1702.310807763
Atomization energy at 298.15 K (kcal/mol): -1713.3392784381
Atomization enthalpy at 298.15 K (kcal/mol): -1723.41581796
Atomization free energy at 298.15 K (kcal/mol): -1581.772603953