Molecule SMILES: CC12CN1C(=O)NCC2
Rotational constants A, B, C (GHz): 2.58465, 1.68905, 1.21017
Dipole moment mu (Debye): 4.6887
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1063.7767
Zero-point vibrational energy (Hartree): 0.161363
Internal energy at 0 K (Hartree): -419.237095
Internal energy at 298.15 K (Hartree): -419.228999
Enthalpy at 298.15 K (Hartree): -419.228054
Free energy at 298.15 K (Hartree): -419.269388
Heat capacity at 298.15 K (cal/mol K): 31.732
Atomization energy at 0 K (kcal/mol): -1833.2248728881
Atomization energy at 298.15 K (kcal/mol): -1845.030827214
Atomization enthalpy at 298.15 K (kcal/mol): -1855.699107723
Atomization free energy at 298.15 K (kcal/mol): -1703.61790901