Molecule SMILES: N#CC1CC2OCCC12
Rotational constants A, B, C (GHz): 2.83341, 1.48087, 1.24929
Dipole moment mu (Debye): 3.2682
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1042.3399
Zero-point vibrational energy (Hartree): 0.150222
Internal energy at 0 K (Hartree): -401.961815
Internal energy at 298.15 K (Hartree): -401.95431
Enthalpy at 298.15 K (Hartree): -401.953365
Free energy at 298.15 K (Hartree): -401.994259
Heat capacity at 298.15 K (cal/mol K): 28.929
Atomization energy at 0 K (kcal/mol): -1809.430986626
Atomization energy at 298.15 K (kcal/mol): -1820.7198735361
Atomization enthalpy at 298.15 K (kcal/mol): -1830.79515804
Atomization free energy at 298.15 K (kcal/mol): -1686.912364412