Molecule SMILES: COC1(C#N)C2CC1N2
Rotational constants A, B, C (GHz): 2.38561, 1.78644, 1.20434
Dipole moment mu (Debye): 3.1277
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1039.7705
Zero-point vibrational energy (Hartree): 0.136005
Internal energy at 0 K (Hartree): -417.931139
Internal energy at 298.15 K (Hartree): -417.922954
Enthalpy at 298.15 K (Hartree): -417.92201
Free energy at 298.15 K (Hartree): -417.964
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1641.577349198
Atomization energy at 298.15 K (kcal/mol): -1651.5503497351
Atomization enthalpy at 298.15 K (kcal/mol): -1661.033265743
Atomization free energy at 298.15 K (kcal/mol): -1525.697772204