Molecule SMILES: O=C1CNCC11CN1
Rotational constants A, B, C (GHz): 3.13853, 2.24466, 1.49821
Dipole moment mu (Debye): 0.9952
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 841.6172
Zero-point vibrational energy (Hartree): 0.132854
Internal energy at 0 K (Hartree): -379.909517
Internal energy at 298.15 K (Hartree): -379.902518
Enthalpy at 298.15 K (Hartree): -379.901574
Free energy at 298.15 K (Hartree): -379.94087
Heat capacity at 298.15 K (cal/mol K): 26.435
Atomization energy at 0 K (kcal/mol): -1531.857400548
Atomization energy at 298.15 K (kcal/mol): -1541.685446506
Atomization enthalpy at 298.15 K (kcal/mol): -1550.575994018
Atomization free energy at 298.15 K (kcal/mol): -1424.1586583871