Molecule SMILES: CC#CC12COCC1N2
Rotational constants A, B, C (GHz): 4.43142, 0.88593, 0.82494
Dipole moment mu (Debye): 1.501
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1447.6717
Zero-point vibrational energy (Hartree): 0.148118
Internal energy at 0 K (Hartree): -401.90344
Internal energy at 298.15 K (Hartree): -401.894759
Enthalpy at 298.15 K (Hartree): -401.893815
Free energy at 298.15 K (Hartree): -401.938011
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1772.8001487511
Atomization energy at 298.15 K (kcal/mol): -1783.3510850771
Atomization enthalpy at 298.15 K (kcal/mol): -1793.42699709
Atomization free energy at 298.15 K (kcal/mol): -1651.6162381801