Molecule SMILES: C#CC1COC=N1
Rotational constants A, B, C (GHz): 6.67323, 2.05601, 1.76234
Dipole moment mu (Debye): 1.609
Isotropic polarizability alpha (Bohr^3): 55.89
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 689.651
Zero-point vibrational energy (Hartree): 0.090665
Internal energy at 0 K (Hartree): -323.347112
Internal energy at 298.15 K (Hartree): -323.340873
Enthalpy at 298.15 K (Hartree): -323.339929
Free energy at 298.15 K (Hartree): -323.377788
Heat capacity at 298.15 K (cal/mol K): 22.104
Atomization energy at 0 K (kcal/mol): -1232.080663523
Atomization energy at 298.15 K (kcal/mol): -1238.831405345
Atomization enthalpy at 298.15 K (kcal/mol): -1245.350596346
Atomization free energy at 298.15 K (kcal/mol): -1153.4487657511