Molecule SMILES: N#CC12COCC1N2
Rotational constants A, B, C (GHz): 4.66932, 1.67096, 1.46326
Dipole moment mu (Debye): 3.9245
Isotropic polarizability alpha (Bohr^3): 62.14
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 841.5247
Zero-point vibrational energy (Hartree): 0.109478
Internal energy at 0 K (Hartree): -378.708194
Internal energy at 298.15 K (Hartree): -378.701724
Enthalpy at 298.15 K (Hartree): -378.70078
Free energy at 298.15 K (Hartree): -378.738814
Heat capacity at 298.15 K (cal/mol K): 24.361
Atomization energy at 0 K (kcal/mol): -1405.868026055
Atomization energy at 298.15 K (kcal/mol): -1414.250918786
Atomization enthalpy at 298.15 K (kcal/mol): -1421.955474288
Atomization free energy at 298.15 K (kcal/mol): -1311.080281569