Molecule SMILES: N#CCC1CC2OC12
Rotational constants A, B, C (GHz): 5.74205, 1.25539, 1.16178
Dipole moment mu (Debye): 3.9545
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1002.5961
Zero-point vibrational energy (Hartree): 0.119135
Internal energy at 0 K (Hartree): -362.636658
Internal energy at 298.15 K (Hartree): -362.629585
Enthalpy at 298.15 K (Hartree): -362.62864
Free energy at 298.15 K (Hartree): -362.668485
Heat capacity at 298.15 K (cal/mol K): 26.002
Atomization energy at 0 K (kcal/mol): -1509.582713575
Atomization energy at 298.15 K (kcal/mol): -1518.4763986321
Atomization enthalpy at 298.15 K (kcal/mol): -1526.77332263
Atomization free energy at 298.15 K (kcal/mol): -1409.174998485