Molecule SMILES: O=C1CN2CC1NCC2
Rotational constants A, B, C (GHz): 2.51443, 1.79773, 1.55492
Dipole moment mu (Debye): 1.6002
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 948.9021
Zero-point vibrational energy (Hartree): 0.163481
Internal energy at 0 K (Hartree): -419.211644
Internal energy at 298.15 K (Hartree): -419.204596
Enthalpy at 298.15 K (Hartree): -419.203652
Free energy at 298.15 K (Hartree): -419.242874
Heat capacity at 298.15 K (cal/mol K): 28.931
Atomization energy at 0 K (kcal/mol): -1817.254141329
Atomization energy at 298.15 K (kcal/mol): -1829.717725087
Atomization enthalpy at 298.15 K (kcal/mol): -1840.386633105
Atomization free energy at 298.15 K (kcal/mol): -1686.980135384