Molecule SMILES: N#CC1C2COCC1N2
Rotational constants A, B, C (GHz): 2.64355, 1.64135, 1.49186
Dipole moment mu (Debye): 4.3705
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 953.1086
Zero-point vibrational energy (Hartree): 0.139268
Internal energy at 0 K (Hartree): -417.987261
Internal energy at 298.15 K (Hartree): -417.980092
Enthalpy at 298.15 K (Hartree): -417.979148
Free energy at 298.15 K (Hartree): -418.018853
Heat capacity at 298.15 K (cal/mol K): 27.911
Atomization energy at 0 K (kcal/mol): -1676.794409296
Atomization energy at 298.15 K (kcal/mol): -1687.4049589771
Atomization enthalpy at 298.15 K (kcal/mol): -1696.887874985
Atomization free energy at 298.15 K (kcal/mol): -1560.118523381