Molecule SMILES: O=C1NCC11CC2CC12
Rotational constants A, B, C (GHz): 3.00469, 1.51705, 1.24292
Dipole moment mu (Debye): 3.5602
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1042.6687
Zero-point vibrational energy (Hartree): 0.148835
Internal energy at 0 K (Hartree): -401.937819
Internal energy at 298.15 K (Hartree): -401.930042
Enthalpy at 298.15 K (Hartree): -401.929098
Free energy at 298.15 K (Hartree): -401.970264
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1794.373280662
Atomization energy at 298.15 K (kcal/mol): -1805.4914851241
Atomization enthalpy at 298.15 K (kcal/mol): -1815.567397137
Atomization free energy at 298.15 K (kcal/mol): -1671.855285957