Molecule SMILES: CC1C2CN1CC(=O)N2
Rotational constants A, B, C (GHz): 3.55442, 1.30075, 1.21715
Dipole moment mu (Debye): 3.8069
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1092.3599
Zero-point vibrational energy (Hartree): 0.161382
Internal energy at 0 K (Hartree): -419.213224
Internal energy at 298.15 K (Hartree): -419.205362
Enthalpy at 298.15 K (Hartree): -419.204418
Free energy at 298.15 K (Hartree): -419.245436
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1818.2456055491
Atomization energy at 298.15 K (kcal/mol): -1830.1983969811
Atomization enthalpy at 298.15 K (kcal/mol): -1840.867304999
Atomization free energy at 298.15 K (kcal/mol): -1688.587813442