Molecule SMILES: N#CC1CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.28643, 1.53241, 1.46363
Dipole moment mu (Debye): 5.3153
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 935.6246
Zero-point vibrational energy (Hartree): 0.126562
Internal energy at 0 K (Hartree): -400.725944
Internal energy at 298.15 K (Hartree): -400.719252
Enthalpy at 298.15 K (Hartree): -400.718308
Free energy at 298.15 K (Hartree): -400.757193
Heat capacity at 298.15 K (cal/mol K): 26.533
Atomization energy at 0 K (kcal/mol): -1661.7624312011
Atomization energy at 298.15 K (kcal/mol): -1671.78437744
Atomization enthalpy at 298.15 K (kcal/mol): -1680.674297443
Atomization free energy at 298.15 K (kcal/mol): -1551.864897504