Molecule SMILES: CC12CN1C(=O)N1CC21
Rotational constants A, B, C (GHz): 2.79627, 1.7629, 1.35319
Dipole moment mu (Debye): 4.9459
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 975.6261
Zero-point vibrational energy (Hartree): 0.136726
Internal energy at 0 K (Hartree): -417.985402
Internal energy at 298.15 K (Hartree): -417.977972
Enthalpy at 298.15 K (Hartree): -417.977028
Free energy at 298.15 K (Hartree): -418.017006
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1675.6278700651
Atomization energy at 298.15 K (kcal/mol): -1686.0746398971
Atomization enthalpy at 298.15 K (kcal/mol): -1695.557555905
Atomization free energy at 298.15 K (kcal/mol): -1558.959514258