Molecule SMILES: OC(C#N)C1NC2CC12
Rotational constants A, B, C (GHz): 3.90718, 1.10445, 1.02135
Dipole moment mu (Debye): 5.0848
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1178.8459
Zero-point vibrational energy (Hartree): 0.136992
Internal energy at 0 K (Hartree): -417.960826
Internal energy at 298.15 K (Hartree): -417.952831
Enthalpy at 298.15 K (Hartree): -417.951887
Free energy at 298.15 K (Hartree): -417.993769
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1660.206208881
Atomization energy at 298.15 K (kcal/mol): -1670.2984361281
Atomization enthalpy at 298.15 K (kcal/mol): -1679.781352136
Atomization free energy at 298.15 K (kcal/mol): -1544.378087625