Molecule SMILES: OCC12CCC1(N2)C#C
Rotational constants A, B, C (GHz): 2.50487, 1.31354, 1.01178
Dipole moment mu (Debye): 1.8022
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1209.9599
Zero-point vibrational energy (Hartree): 0.146721
Internal energy at 0 K (Hartree): -401.869782
Internal energy at 298.15 K (Hartree): -401.860917
Enthalpy at 298.15 K (Hartree): -401.859973
Free energy at 298.15 K (Hartree): -401.903577
Heat capacity at 298.15 K (cal/mol K): 33.578
Atomization energy at 0 K (kcal/mol): -1751.6794508291
Atomization energy at 298.15 K (kcal/mol): -1762.114925499
Atomization enthalpy at 298.15 K (kcal/mol): -1772.190837512
Atomization free energy at 298.15 K (kcal/mol): -1630.008593274