Molecule SMILES: C1CCC2(C1)CC(=O)N2
Rotational constants A, B, C (GHz): 3.9844, 1.05381, 1.02654
Dipole moment mu (Debye): 4.1269
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1244.8393
Zero-point vibrational energy (Hartree): 0.172483
Internal energy at 0 K (Hartree): -403.193421
Internal energy at 298.15 K (Hartree): -403.185005
Enthalpy at 298.15 K (Hartree): -403.18406
Free energy at 298.15 K (Hartree): -403.227492
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1954.4232161661
Atomization energy at 298.15 K (kcal/mol): -1966.9175478651
Atomization enthalpy at 298.15 K (kcal/mol): -1978.178824379
Atomization free energy at 298.15 K (kcal/mol): -1819.5545893231