Molecule SMILES: N#CC1COC2CC12
Rotational constants A, B, C (GHz): 4.29101, 1.70657, 1.41393
Dipole moment mu (Debye): 3.1575
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 864.3754
Zero-point vibrational energy (Hartree): 0.120746
Internal energy at 0 K (Hartree): -362.660087
Internal energy at 298.15 K (Hartree): -362.653462
Enthalpy at 298.15 K (Hartree): -362.652518
Free energy at 298.15 K (Hartree): -362.690988
Heat capacity at 298.15 K (cal/mol K): 25.207
Atomization energy at 0 K (kcal/mol): -1524.284621936
Atomization energy at 298.15 K (kcal/mol): -1533.459431025
Atomization enthalpy at 298.15 K (kcal/mol): -1541.756982532
Atomization free energy at 298.15 K (kcal/mol): -1423.295833512