Molecule SMILES: N#CC1C2C3OC1C23
Rotational constants A, B, C (GHz): 5.02803, 1.83645, 1.70795
Dipole moment mu (Debye): 5.1843
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 755.6995
Zero-point vibrational energy (Hartree): 0.096635
Internal energy at 0 K (Hartree): -361.39915
Internal energy at 298.15 K (Hartree): -361.393301
Enthalpy at 298.15 K (Hartree): -361.392357
Free energy at 298.15 K (Hartree): -361.42917
Heat capacity at 298.15 K (cal/mol K): 22.623
Atomization energy at 0 K (kcal/mol): -1360.886925917
Atomization energy at 298.15 K (kcal/mol): -1368.7715765021
Atomization enthalpy at 298.15 K (kcal/mol): -1375.883135999
Atomization free energy at 298.15 K (kcal/mol): -1272.716263836