Molecule SMILES: O=C1C2CC2N2CCC12
Rotational constants A, B, C (GHz): 2.48158, 1.99347, 1.34341
Dipole moment mu (Debye): 2.5813
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 971.3031
Zero-point vibrational energy (Hartree): 0.149787
Internal energy at 0 K (Hartree): -401.930415
Internal energy at 298.15 K (Hartree): -401.923358
Enthalpy at 298.15 K (Hartree): -401.922414
Free energy at 298.15 K (Hartree): -401.962016
Heat capacity at 298.15 K (cal/mol K): 28.222
Atomization energy at 0 K (kcal/mol): -1789.727204026
Atomization energy at 298.15 K (kcal/mol): -1801.297214968
Atomization enthalpy at 298.15 K (kcal/mol): -1811.373126981
Atomization free energy at 298.15 K (kcal/mol): -1666.679591725