Molecule SMILES: N#CCC12CCC1O2
Rotational constants A, B, C (GHz): 5.18832, 1.34254, 1.24373
Dipole moment mu (Debye): 4.86
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 975.4175
Zero-point vibrational energy (Hartree): 0.118684
Internal energy at 0 K (Hartree): -362.639246
Internal energy at 298.15 K (Hartree): -362.632019
Enthalpy at 298.15 K (Hartree): -362.631075
Free energy at 298.15 K (Hartree): -362.671217
Heat capacity at 298.15 K (cal/mol K): 26.548
Atomization energy at 0 K (kcal/mol): -1511.206706867
Atomization energy at 298.15 K (kcal/mol): -1520.0037555381
Atomization enthalpy at 298.15 K (kcal/mol): -1528.301307045
Atomization free energy at 298.15 K (kcal/mol): -1410.889353073