Molecule SMILES: O=C(C#C)C12CCC1N2
Rotational constants A, B, C (GHz): 3.21687, 1.321, 1.03384
Dipole moment mu (Debye): 2.8992
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1140.1091
Zero-point vibrational energy (Hartree): 0.123249
Internal energy at 0 K (Hartree): -400.683709
Internal energy at 298.15 K (Hartree): -400.675453
Enthalpy at 298.15 K (Hartree): -400.674509
Free energy at 298.15 K (Hartree): -400.717022
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1635.2595885861
Atomization energy at 298.15 K (kcal/mol): -1644.3001107491
Atomization enthalpy at 298.15 K (kcal/mol): -1653.190030752
Atomization free energy at 298.15 K (kcal/mol): -1526.657233465