Molecule SMILES: O=C1CCC2N3CC12C3
Rotational constants A, B, C (GHz): 2.82937, 1.73148, 1.30378
Dipole moment mu (Debye): 1.5394
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 992.1435
Zero-point vibrational energy (Hartree): 0.149844
Internal energy at 0 K (Hartree): -401.866369
Internal energy at 298.15 K (Hartree): -401.859424
Enthalpy at 298.15 K (Hartree): -401.85848
Free energy at 298.15 K (Hartree): -401.897874
Heat capacity at 298.15 K (cal/mol K): 28.142
Atomization energy at 0 K (kcal/mol): -1749.5377626121
Atomization energy at 298.15 K (kcal/mol): -1761.178054562
Atomization enthalpy at 298.15 K (kcal/mol): -1771.253966575
Atomization free energy at 298.15 K (kcal/mol): -1626.4299094471