Molecule SMILES: CC#CC1C2NC1C2O
Rotational constants A, B, C (GHz): 4.60467, 0.83026, 0.76857
Dipole moment mu (Debye): 1.9338
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1520.8997
Zero-point vibrational energy (Hartree): 0.146872
Internal energy at 0 K (Hartree): -401.844794
Internal energy at 298.15 K (Hartree): -401.835781
Enthalpy at 298.15 K (Hartree): -401.834837
Free energy at 298.15 K (Hartree): -401.880242
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1735.999255937
Atomization energy at 298.15 K (kcal/mol): -1746.3418592751
Atomization enthalpy at 298.15 K (kcal/mol): -1756.417771288
Atomization free energy at 298.15 K (kcal/mol): -1615.3656707591