Molecule SMILES: N#CCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.57834, 1.23284, 1.19736
Dipole moment mu (Debye): 3.7212
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1002.0066
Zero-point vibrational energy (Hartree): 0.119333
Internal energy at 0 K (Hartree): -362.599431
Internal energy at 298.15 K (Hartree): -362.592603
Enthalpy at 298.15 K (Hartree): -362.591659
Free energy at 298.15 K (Hartree): -362.631146
Heat capacity at 298.15 K (cal/mol K): 25.485
Atomization energy at 0 K (kcal/mol): -1486.222436032
Atomization energy at 298.15 K (kcal/mol): -1495.269860794
Atomization enthalpy at 298.15 K (kcal/mol): -1503.567412301
Atomization free energy at 298.15 K (kcal/mol): -1385.744439934