Molecule SMILES: C#CC12COCC1N2
Rotational constants A, B, C (GHz): 4.67121, 1.65473, 1.45077
Dipole moment mu (Debye): 1.2625
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 867.8527
Zero-point vibrational energy (Hartree): 0.119742
Internal energy at 0 K (Hartree): -362.602876
Internal energy at 298.15 K (Hartree): -362.596045
Enthalpy at 298.15 K (Hartree): -362.595101
Free energy at 298.15 K (Hartree): -362.633672
Heat capacity at 298.15 K (cal/mol K): 26.461
Atomization energy at 0 K (kcal/mol): -1488.384204537
Atomization energy at 298.15 K (kcal/mol): -1497.4297467721
Atomization enthalpy at 298.15 K (kcal/mol): -1505.727298279
Atomization free energy at 298.15 K (kcal/mol): -1387.329527668