Molecule SMILES: OCC1(C#N)C2CNC12
Rotational constants A, B, C (GHz): 2.43109, 1.55719, 1.13728
Dipole moment mu (Debye): 5.7543
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1083.1397
Zero-point vibrational energy (Hartree): 0.137304
Internal energy at 0 K (Hartree): -417.959048
Internal energy at 298.15 K (Hartree): -417.951001
Enthalpy at 298.15 K (Hartree): -417.950057
Free energy at 298.15 K (Hartree): -417.99176
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1659.090497879
Atomization energy at 298.15 K (kcal/mol): -1669.150094658
Atomization enthalpy at 298.15 K (kcal/mol): -1678.633010666
Atomization free energy at 298.15 K (kcal/mol): -1543.117422044