Molecule SMILES: N#CC1NCC2CC1O2
Rotational constants A, B, C (GHz): 3.12021, 1.48755, 1.3263
Dipole moment mu (Debye): 6.0725
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 997.3517
Zero-point vibrational energy (Hartree): 0.138944
Internal energy at 0 K (Hartree): -417.989664
Internal energy at 298.15 K (Hartree): -417.98242
Enthalpy at 298.15 K (Hartree): -417.981476
Free energy at 298.15 K (Hartree): -418.021416
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1678.302313423
Atomization energy at 298.15 K (kcal/mol): -1688.865799929
Atomization enthalpy at 298.15 K (kcal/mol): -1698.348715937
Atomization free energy at 298.15 K (kcal/mol): -1561.726828948