Molecule SMILES: N#CC1OC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.85628, 1.39221, 1.26224
Dipole moment mu (Debye): 4.3063
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1001.1258
Zero-point vibrational energy (Hartree): 0.124903
Internal energy at 0 K (Hartree): -400.614235
Internal energy at 298.15 K (Hartree): -400.607387
Enthalpy at 298.15 K (Hartree): -400.606443
Free energy at 298.15 K (Hartree): -400.645383
Heat capacity at 298.15 K (cal/mol K): 27.55
Atomization energy at 0 K (kcal/mol): -1591.66402832
Atomization energy at 298.15 K (kcal/mol): -1601.588083155
Atomization enthalpy at 298.15 K (kcal/mol): -1610.478003158
Atomization free energy at 298.15 K (kcal/mol): -1481.703116214