Molecule SMILES: CNC1(COC1C)C#N
Rotational constants A, B, C (GHz): 2.07543, 1.37762, 1.20906
Dipole moment mu (Debye): 3.236
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1174.5549
Zero-point vibrational energy (Hartree): 0.158101
Internal energy at 0 K (Hartree): -419.187277
Internal energy at 298.15 K (Hartree): -419.177584
Enthalpy at 298.15 K (Hartree): -419.176639
Free energy at 298.15 K (Hartree): -419.221958
Heat capacity at 298.15 K (cal/mol K): 34.757
Atomization energy at 0 K (kcal/mol): -1801.963629526
Atomization energy at 298.15 K (kcal/mol): -1812.767451979
Atomization enthalpy at 298.15 K (kcal/mol): -1823.435732488
Atomization free energy at 298.15 K (kcal/mol): -1673.85515714