Molecule SMILES: O=C1CNCC2CC12
Rotational constants A, B, C (GHz): 3.01396, 2.28217, 1.50468
Dipole moment mu (Debye): 3.0232
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 850.8075
Zero-point vibrational energy (Hartree): 0.145066
Internal energy at 0 K (Hartree): -363.866208
Internal energy at 298.15 K (Hartree): -363.859397
Enthalpy at 298.15 K (Hartree): -363.858453
Free energy at 298.15 K (Hartree): -363.897201
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1653.284784611
Atomization energy at 298.15 K (kcal/mol): -1664.119982514
Atomization enthalpy at 298.15 K (kcal/mol): -1673.603526031
Atomization free energy at 298.15 K (kcal/mol): -1538.982765243