Molecule SMILES: CC1(C#C)C2NC1C2O
Rotational constants A, B, C (GHz): 2.21016, 1.96371, 1.18707
Dipole moment mu (Debye): 0.6752
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1048.3284
Zero-point vibrational energy (Hartree): 0.146576
Internal energy at 0 K (Hartree): -401.838059
Internal energy at 298.15 K (Hartree): -401.829747
Enthalpy at 298.15 K (Hartree): -401.828803
Free energy at 298.15 K (Hartree): -401.870275
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1731.772982822
Atomization energy at 298.15 K (kcal/mol): -1742.5554699691
Atomization enthalpy at 298.15 K (kcal/mol): -1752.631381982
Atomization free energy at 298.15 K (kcal/mol): -1609.1112885561