Molecule SMILES: NC(C#N)C1OC2CC12
Rotational constants A, B, C (GHz): 3.0502, 1.22399, 0.98494
Dipole moment mu (Debye): 3.9875
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1191.5458
Zero-point vibrational energy (Hartree): 0.136405
Internal energy at 0 K (Hartree): -417.960938
Internal energy at 298.15 K (Hartree): -417.952612
Enthalpy at 298.15 K (Hartree): -417.951668
Free energy at 298.15 K (Hartree): -417.994231
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1660.276489889
Atomization energy at 298.15 K (kcal/mol): -1670.161011657
Atomization enthalpy at 298.15 K (kcal/mol): -1679.643927665
Atomization free energy at 298.15 K (kcal/mol): -1544.667996783