Molecule SMILES: O=CN1CC11CC2NC12
Rotational constants A, B, C (GHz): 4.04428, 1.08959, 1.0504
Dipole moment mu (Debye): 4.9111
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1174.1738
Zero-point vibrational energy (Hartree): 0.136091
Internal energy at 0 K (Hartree): -417.945107
Internal energy at 298.15 K (Hartree): -417.937317
Enthalpy at 298.15 K (Hartree): -417.936373
Free energy at 298.15 K (Hartree): -417.977832
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1650.34239491
Atomization energy at 298.15 K (kcal/mol): -1660.563261502
Atomization enthalpy at 298.15 K (kcal/mol): -1670.04617751
Atomization free energy at 298.15 K (kcal/mol): -1534.377476692