Molecule SMILES: OC(C#C)C(=N)N1CC1
Rotational constants A, B, C (GHz): 2.43596, 1.2975, 0.98262
Dipole moment mu (Debye): 4.3258
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1226.6853
Zero-point vibrational energy (Hartree): 0.134021
Internal energy at 0 K (Hartree): -417.93519
Internal energy at 298.15 K (Hartree): -417.925982
Enthalpy at 298.15 K (Hartree): -417.925038
Free energy at 298.15 K (Hartree): -417.969984
Heat capacity at 298.15 K (cal/mol K): 33.66
Atomization energy at 0 K (kcal/mol): -1644.119388157
Atomization energy at 298.15 K (kcal/mol): -1653.450446987
Atomization enthalpy at 298.15 K (kcal/mol): -1662.933362995
Atomization free energy at 298.15 K (kcal/mol): -1529.45278606